With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by sett...With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.展开更多
For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage (C-V) and conductance-frequency-voltage (G-f-V) measurements at room temperature. To...For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage (C-V) and conductance-frequency-voltage (G-f-V) measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance (Rs) on high-frequency (SMHz) capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.展开更多
The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by...The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by using the concept of the distance distribution function. The results indicated that the structural parameters of the aggregated state were strongly dependent upon heat treatment conditions and the maximum values of the structural parameters were obtained for the samples annealed at T = 175 degrees C. The particle size Z annealed at different temperature was ranged between 8.1-12.8nm, and the values of the distance distribution function P-max(Z) were obtained when Z = 4.0-6.8 nm. Using one dimension electron density correlation function (1D EDCF) method long period (L) and thickness of the lamellar (d(0)) were estimated and were found to increase with the increase of the degree of crystallinity.展开更多
Connecting three zigzag graphene nanoribbons(ZGNRs) together through the sp^3 hybrid bonds forms a star-like ZGNR(S-ZGNR). Its band structure shows that there are four edge states at k = 0.5, in which the three el...Connecting three zigzag graphene nanoribbons(ZGNRs) together through the sp^3 hybrid bonds forms a star-like ZGNR(S-ZGNR). Its band structure shows that there are four edge states at k = 0.5, in which the three electrons distribute at three outside edge sites, and the last electron is shared equally(50%) by two sites near the central site. The lowest conductance step in the valley is 2, two times higher than that of monolayer ZGNR(M-ZGNR). Furthermore, in one quasithree-dimensional hexagonal lattice built, both of the Dirac points and the zero-energy states appear in the band structure along the z-axis for the fixed zero k-point in the x-y plane. In addition, it is an insulator in the x-y plane due to band gap 4 eV, however, for any k-point in the x-y plane the zero-energy states always exist at kz = 0.5.展开更多
A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to ...A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB4structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.展开更多
The structure of aggregation state and isothermal crystallization behavior of Nylon-1010 have been studied by WAXD, DSE, Variance-Range Function and density measurement. The results show that crystallization of Nylon-...The structure of aggregation state and isothermal crystallization behavior of Nylon-1010 have been studied by WAXD, DSE, Variance-Range Function and density measurement. The results show that crystallization of Nylon-1010 has the most suitable annealing temperature, the crystals of the Nxlon-1010 are two-dimension heterogeneous nucleation. Both low treatment temperature and high crystallization te, temperature are disadvantageous for Nylon-1010 crystal growth.展开更多
The structures of the bulk amorphous Zr41Ti14Cu12.5Nil0.0Be22.5 alloy have been analyzed in solid, supercooled liquid and liquid with X-ray diffraction. The first coordination sphere radii and the first coordination n...The structures of the bulk amorphous Zr41Ti14Cu12.5Nil0.0Be22.5 alloy have been analyzed in solid, supercooled liquid and liquid with X-ray diffraction. The first coordination sphere radii and the first coordination numbers are 0.312 um, 11.2 in solid state.10.932 nm, 10.932 in supercooled liquid region and 0.305 urn, 11.296 in liquid state. The structures are the same in different states. But it shows some tendency to crystallizing that the first coordination sphere radius and the first coordination number drop in supercooled liquid region.展开更多
[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15c...[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .展开更多
We carry out detailed momentum-dependent and temperature-dependent measurements on Bi_2Sr_2CaCu_2O_(8+δ)(Bi2212) superconductor in the superconducting and pseudogap states by super-high resolution laser-based an...We carry out detailed momentum-dependent and temperature-dependent measurements on Bi_2Sr_2CaCu_2O_(8+δ)(Bi2212) superconductor in the superconducting and pseudogap states by super-high resolution laser-based angleresolved photoemission spectroscopy. The precise determination of the superconducting gap for the nearly optimally doped Bi2212(T_c= 91 K) at low temperature indicates that the momentum-dependence of the superconducting gap deviates from the standard d-wave form(cos(2Φ)). It can be alternatively fitted by including a high-order term(cos(6Φ)) in which the next nearest-neighbor interaction is considered. We find that the band structure near the antinodal region smoothly evolves across the pseudogap temperature without a signature of band reorganization which is distinct from that found in Bi_2Sr_2CuO_(6+δ) superconductors. This indicates that the band reorganization across the pseudogap temperature is not a universal behavior in cuprate superconductors.These results provide new insights in understanding the nature of the superconducting gap and pseudogap in high-temperature cuprate superconductors.展开更多
Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized C...Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized Cu^(+)doped(MA)_(2)ZnCl_(4)metal halides by a slow evaporation solvent method.The introduction of Cu^(+)results in sky-blue self-trapped exciton emission in(MA)_(2)ZnCl_(4)at 486 nm at room temperature,and a photoluminescence quantum yield is as high as 54.9%.Interestingly,at low temperatures,Cu^(+)-doped(MA)_(2)ZnCl_(4)exhibits two emission peaks located at 482 and 605 nm,respectively.This temperaturedependent dual emission indicates two excited state structures that exist on the triplet excited-state potential energy surface.In addition,the temperature sensor we fitted has good performance(Sr=1.65%·K^(−1)),which is the first attempt in Cu^(+)doped Znbased metal halides.Our work enriches the family of sky-blue metal halides and provides a promising strategy for building skyblue LEDs.展开更多
The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge ...The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n(n = 3~10) clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n(n = 3~10) can be regarded as substituting a Si atom of the ground state structure of Si_(n+1) with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~?(n = 3~10) differ from those of neutral. The ground state is quintuplet electronic state for DySi_n(n = 3~10) excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n(n = 3~10) are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~? with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln(Ln = Pr, Sm, Eu, Gd, Ho, and Dy) fromLn Sin and their anions were evaluated to examine the relative stabilities.展开更多
The structural features and three-dimensional nature of the charge density wave (CDW) state of the layered chalcogenide 1T-TaSe2-xTex (0≤x≤2.0) are characterized by Cs-corrected transmission electron microscopy ...The structural features and three-dimensional nature of the charge density wave (CDW) state of the layered chalcogenide 1T-TaSe2-xTex (0≤x≤2.0) are characterized by Cs-corrected transmission electron microscopy measurements. Notable changes of both average structure and the CDW state arising from Te substitution for Se are clearly demonstrated in samples with x〉0.3. The commensurate CDW state characterized by the known star-of-David clustering in the 1T-TaSe2 crystal becomes visibly unstable with Te substitution and vanishes when x=0.3. The 1T-TaSe2-xTex (0.3≤x≤1.3) samples generally adopt a remarkable incommensurate CDW state with monoclinic distortion, which could be fundamentally in correlation with the strong qq-dependent electron-phonon coupling-induced period-lattice-distortion as identified in TaTe22. Systematic analysis demonstrates that the occurrence of superconductivity is related to the suppression of the commensurate CDW phase and the presence of discommensuration is an evident structural feature observed in the superconducting samples.展开更多
For characteristics of open and far from thermodynamic equilibrium in welding chemical reaction, a new kind of quantitative method, which is used to analyze direction and extent for chemical reaction of SiO2/Fe during...For characteristics of open and far from thermodynamic equilibrium in welding chemical reaction, a new kind of quantitative method, which is used to analyze direction and extent for chemical reaction of SiO2/Fe during quasi-steady state period, is introduced with the concept of non-equilibrium stationary state. The main idea is based on thermodynamic driving forces, which result in non-zero thermodynamic fluxes and lead to chemical reaction far away from thermodynamic equilibrium. There exists certain dynamic equilibrium relationship between rates of diffusion fluxes in liquid phase of reactants or products and the rate equation of chemical reaction when welding is in quasi-steady state. As result of this, a group of non-linear equations containing concentrations of all substances at interface of slag/liquid-metal may be established. Moreover the stability of this non-equilibrium stationary state is discussed using dissipative structure theory and it is concluded theoretically that this non-equilibrium stationary state for welding chemical reaction is of stability.展开更多
The electronic band structures, densities of states (DOSs), and projected densities of states (PDOSs) of the wurtzite In1-xGaxN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation (GG...The electronic band structures, densities of states (DOSs), and projected densities of states (PDOSs) of the wurtzite In1-xGaxN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation (GGA) and GGA+U in density functional theory. Our calculations suggest that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the d states of indium and the p states of nitrogen in order to recover the correct energy level symmetry and obtain a reliable description of the InN band structure. The method is used to study the electronic properties of the wurtzite In1-xGaxN. The conduction band minimum (CBM) energy increases, while the valence band maximum (VBM) energy decreases with the increase of the gallium concentration. The effect leads to broadening the band gap (BG) and the valence band width (VBW). Furthermore, the compressive strain in the crystal can cause the BG and the VBW to increase with the increase of gallium concentrations.展开更多
The structure around Ti^(4+) in Bao-SiO_2 -B_2O_3-TiO_2 had been studied by X-ray fluorescence spectra. The results show that the Ti^(4+) mainly exists in the [TiO_4] and enters the network of [SiO_4]. [TiO_4] has the...The structure around Ti^(4+) in Bao-SiO_2 -B_2O_3-TiO_2 had been studied by X-ray fluorescence spectra. The results show that the Ti^(4+) mainly exists in the [TiO_4] and enters the network of [SiO_4]. [TiO_4] has the tendency to change to [TiO_6] with the increase of TiO_2 con-tent. When the TiO_2 content increases to about 20mol% the tendency reaches its maximum.展开更多
Raman(resonance Raman,FT-Raman),IR and UV-visible spectroscopy and quantum chemistry calculations were used to investigate the photodissociation dynamics of furfural in S2 state.The resonance Raman(RR)spectra indicate...Raman(resonance Raman,FT-Raman),IR and UV-visible spectroscopy and quantum chemistry calculations were used to investigate the photodissociation dynamics of furfural in S2 state.The resonance Raman(RR)spectra indicate that the photorelaxation dynamics for the S0→S2 excited state is predominantly along nine motions:C=O stretchν5(1667 cm-1),ring C=C antisymmetric stretchν6(1570 cm-1),ring C=C symmetric stretchν7(1472 cm-1),C2-O6-C5 symmetric stretch/C1-H8 rock in planeν8(1389 cm-1),C3-C4 stretch/C1-H8 rock in planeν9(1370 cm-1),C5-O6 stretch in planeν12(1154 cm-1),ring breathν13(1077 cm-1),C3-C4 stretchν14(1020 cm-1),C3-C2-O6 symmetric stretchν16(928 cm-1).Stable structures of S0,S1,S2,T1 and T2 states with Cs point group were optimized at CASSCF method in Franck-Condon region there are S2/S1 conical intersection was found by state average method and RR spectra.展开更多
Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1~10. At the B3LYP/6-311G level, the ground state structu...Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1~10. At the B3LYP/6-311G level, the ground state structures of CnAl2± clusters are planar or linear with terminal aluminum atom. In these structures, the C-C bonds are alternately changed between double and triple. The changing magnitude of the averaged bond length decreases with the increase of cluster size. The energetic analysis showed that CnAl2± clusters with even n are more stable than those with odd n.展开更多
We discuss the dynamical behavior of strange quark matter components, in particular the effects of density dependent quark mass on the equation of state of strange quark matter. The dynamical masses of quarks are comp...We discuss the dynamical behavior of strange quark matter components, in particular the effects of density dependent quark mass on the equation of state of strange quark matter. The dynamical masses of quarks are computed within the Nambu-Jona-Lasinio model, then we perform strange quark matter calculations em- ploying the MIT bag model with these dynamical masses. For the sake of compar- ing dynamical mass interaction with QCD quark-quark interaction, we consider the one-gluon-exchange term as the effective interaction between quarks for the MIT bag model. Our dynamical approach illustrates an improvement in the obtained equation of state values. We also investigate the structure of the strange quark star using Tolman- Oppenheimer-Volkoff equations for all applied models. Our results show that dynamical mass interaction leads to lower values for gravitational mass.展开更多
A new intermetallic compound, SmCuT.vslns.27, has been synthesized by solid-state reaction of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction stu...A new intermetallic compound, SmCuT.vslns.27, has been synthesized by solid-state reaction of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. SmCu7.731n3.27 crystallizes in tetragonal space group P4/mbm with a = 8.6213(4), c = 10.2538(9), V= 762.13(8) A3, Z = 4, M,. = 1018.90, Dc= 8.880 g/cm3,μ = 38.244 mm-1, F(000) = 1789, and the final R = 0.0374 and wR = 0.0836 for 514 observed reflections with I 〉 2σ(I). The structure of SmCu7.69In3.31 belongs to a new structure type and features a three-dimensional (3D) [Cusln2M4] (M = Cu/In) framework composed of [CusinnM4] clusters interconnected via sharing In atoms as well as Cu-ln and In-In bonds. The Sm atoms are located in the one-dimensional (1 D) tunnels along the c-axis. The structural relationship of the title compound with other similar Sm-Cu-In phases was also studied. Band structure calculations based on Density Functional Theory (DFT) method indicate that SmCuT.69In3.31 is metallic.展开更多
基金Supported by the National Natural Science Foundation of China (No.50771044)the Doctor Start up Foundation of Nanchang Hangkong University (EA201001034)Youth Science Foundation of Jiangxi Educational Committee (GJJ11157)
文摘With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.
基金Supported by the Natural Science Foundation of Jiangxi Province under Grant No 20133ACB20005the Key Program of National Natural Science Foundation of China under Grant No 41330318+3 种基金the Key Program of Science and Technology Research of Ministry of Education under Grant No NRE1515the Foundation of Training Academic and Technical Leaders for Main Majors of Jiangxi Province under Grant No 20142BCB22006the Research Foundation of Education Bureau of Jiangxi Province under Grant No GJJ14501the Engineering Research Center of Nuclear Technology Application(East China Institute of Technology)Ministry of Education under Grant NoHJSJYB2016-1
文摘For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage (C-V) and conductance-frequency-voltage (G-f-V) measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance (Rs) on high-frequency (SMHz) capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.
基金The Project was supported by the National Key Projects for Fundamental Research"Macromolecular Condensed State",The State Science and Technology Commission of China
文摘The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by using the concept of the distance distribution function. The results indicated that the structural parameters of the aggregated state were strongly dependent upon heat treatment conditions and the maximum values of the structural parameters were obtained for the samples annealed at T = 175 degrees C. The particle size Z annealed at different temperature was ranged between 8.1-12.8nm, and the values of the distance distribution function P-max(Z) were obtained when Z = 4.0-6.8 nm. Using one dimension electron density correlation function (1D EDCF) method long period (L) and thickness of the lamellar (d(0)) were estimated and were found to increase with the increase of the degree of crystallinity.
基金Project supported by the National Natural Science Foundation of China(Grant No.10947004)the Jiangsu Government Scholarship for Overseas Studies,China
文摘Connecting three zigzag graphene nanoribbons(ZGNRs) together through the sp^3 hybrid bonds forms a star-like ZGNR(S-ZGNR). Its band structure shows that there are four edge states at k = 0.5, in which the three electrons distribute at three outside edge sites, and the last electron is shared equally(50%) by two sites near the central site. The lowest conductance step in the valley is 2, two times higher than that of monolayer ZGNR(M-ZGNR). Furthermore, in one quasithree-dimensional hexagonal lattice built, both of the Dirac points and the zero-energy states appear in the band structure along the z-axis for the fixed zero k-point in the x-y plane. In addition, it is an insulator in the x-y plane due to band gap 4 eV, however, for any k-point in the x-y plane the zero-energy states always exist at kz = 0.5.
基金Supported by the Natural Science Foundation of Shandong Province under Grant Nos ZR2016AP02,ZR2016FM38 and ZR2016EMP01the Innovation Project of Ludong University under Grant No LB2016013+1 种基金the Open Project of State Key Laboratory of Superhard Materials of Jilin University under Grant No 201605the National Natural Science Foundation of China under Grant Nos 11704170 and 61705097
文摘A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB4structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.
文摘The structure of aggregation state and isothermal crystallization behavior of Nylon-1010 have been studied by WAXD, DSE, Variance-Range Function and density measurement. The results show that crystallization of Nylon-1010 has the most suitable annealing temperature, the crystals of the Nxlon-1010 are two-dimension heterogeneous nucleation. Both low treatment temperature and high crystallization te, temperature are disadvantageous for Nylon-1010 crystal growth.
文摘The structures of the bulk amorphous Zr41Ti14Cu12.5Nil0.0Be22.5 alloy have been analyzed in solid, supercooled liquid and liquid with X-ray diffraction. The first coordination sphere radii and the first coordination numbers are 0.312 um, 11.2 in solid state.10.932 nm, 10.932 in supercooled liquid region and 0.305 urn, 11.296 in liquid state. The structures are the same in different states. But it shows some tendency to crystallizing that the first coordination sphere radius and the first coordination number drop in supercooled liquid region.
基金Project supported by the National Natural Science Foundation of China
文摘[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .
基金Supported by the National Key Research and Development Program of China under Grant No 2016YFA0300300the National Natural Science Foundation of China under Grant No 11334010+1 种基金the National Basic Research Program of China under Grant No2015CB921300the Strategic Priority Research Program(B)of the Chinese Academy of Sciences under Grant No XDB07020300
文摘We carry out detailed momentum-dependent and temperature-dependent measurements on Bi_2Sr_2CaCu_2O_(8+δ)(Bi2212) superconductor in the superconducting and pseudogap states by super-high resolution laser-based angleresolved photoemission spectroscopy. The precise determination of the superconducting gap for the nearly optimally doped Bi2212(T_c= 91 K) at low temperature indicates that the momentum-dependence of the superconducting gap deviates from the standard d-wave form(cos(2Φ)). It can be alternatively fitted by including a high-order term(cos(6Φ)) in which the next nearest-neighbor interaction is considered. We find that the band structure near the antinodal region smoothly evolves across the pseudogap temperature without a signature of band reorganization which is distinct from that found in Bi_2Sr_2CuO_(6+δ) superconductors. This indicates that the band reorganization across the pseudogap temperature is not a universal behavior in cuprate superconductors.These results provide new insights in understanding the nature of the superconducting gap and pseudogap in high-temperature cuprate superconductors.
基金supported by the National Natural Science Foundation of China(Nos.22175043 and 52162021)Guangxi Science and Technology Plan Project(No.Guike AA23073018)supported by the high-performance computing platform of Guangxi University。
文摘Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized Cu^(+)doped(MA)_(2)ZnCl_(4)metal halides by a slow evaporation solvent method.The introduction of Cu^(+)results in sky-blue self-trapped exciton emission in(MA)_(2)ZnCl_(4)at 486 nm at room temperature,and a photoluminescence quantum yield is as high as 54.9%.Interestingly,at low temperatures,Cu^(+)-doped(MA)_(2)ZnCl_(4)exhibits two emission peaks located at 482 and 605 nm,respectively.This temperaturedependent dual emission indicates two excited state structures that exist on the triplet excited-state potential energy surface.In addition,the temperature sensor we fitted has good performance(Sr=1.65%·K^(−1)),which is the first attempt in Cu^(+)doped Znbased metal halides.Our work enriches the family of sky-blue metal halides and provides a promising strategy for building skyblue LEDs.
基金Supported by the National Natural Science Foundation of China(21263010)Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region(NMGIRT-A1603)Inner Mongolia Natural Science Foundation(2015MS0216)
文摘The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n(n = 3~10) clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n(n = 3~10) can be regarded as substituting a Si atom of the ground state structure of Si_(n+1) with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~?(n = 3~10) differ from those of neutral. The ground state is quintuplet electronic state for DySi_n(n = 3~10) excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n(n = 3~10) are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~? with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln(Ln = Pr, Sm, Eu, Gd, Ho, and Dy) fromLn Sin and their anions were evaluated to examine the relative stabilities.
基金Supported by the National Basic Research Program of China under Grant Nos 2015CB921300 and 2012CB821404the National Key Research and Development Program of China under Grant Nos 2016YFA0300300 and 2016YFA0300404+1 种基金the National Natural Science Foundation of China under Grant Nos 11474323,11604372,11274368,91221102,11190022,11674326 and 91422303the Strategic Priority Research Program(B)of the Chinese Academy of Sciences under Grant No XDB07020000
文摘The structural features and three-dimensional nature of the charge density wave (CDW) state of the layered chalcogenide 1T-TaSe2-xTex (0≤x≤2.0) are characterized by Cs-corrected transmission electron microscopy measurements. Notable changes of both average structure and the CDW state arising from Te substitution for Se are clearly demonstrated in samples with x〉0.3. The commensurate CDW state characterized by the known star-of-David clustering in the 1T-TaSe2 crystal becomes visibly unstable with Te substitution and vanishes when x=0.3. The 1T-TaSe2-xTex (0.3≤x≤1.3) samples generally adopt a remarkable incommensurate CDW state with monoclinic distortion, which could be fundamentally in correlation with the strong qq-dependent electron-phonon coupling-induced period-lattice-distortion as identified in TaTe22. Systematic analysis demonstrates that the occurrence of superconductivity is related to the suppression of the commensurate CDW phase and the presence of discommensuration is an evident structural feature observed in the superconducting samples.
基金This project is supported by National Natural Science Foundation of China(No. 50544025)Natural Science Foundation of High Education of Jiangsu Province, China (No. 05KJB460030)
文摘For characteristics of open and far from thermodynamic equilibrium in welding chemical reaction, a new kind of quantitative method, which is used to analyze direction and extent for chemical reaction of SiO2/Fe during quasi-steady state period, is introduced with the concept of non-equilibrium stationary state. The main idea is based on thermodynamic driving forces, which result in non-zero thermodynamic fluxes and lead to chemical reaction far away from thermodynamic equilibrium. There exists certain dynamic equilibrium relationship between rates of diffusion fluxes in liquid phase of reactants or products and the rate equation of chemical reaction when welding is in quasi-steady state. As result of this, a group of non-linear equations containing concentrations of all substances at interface of slag/liquid-metal may be established. Moreover the stability of this non-equilibrium stationary state is discussed using dissipative structure theory and it is concluded theoretically that this non-equilibrium stationary state for welding chemical reaction is of stability.
基金Project supported by the National Natural Science Foundation of China(Grant No.50971094)the Natural Science Foundation of Beijing,China(Grant Nos.KZ201310028032 and 1092007)the Domestic Visiting Program for the Graduate Students of Inner Mongolia University,China
文摘The electronic band structures, densities of states (DOSs), and projected densities of states (PDOSs) of the wurtzite In1-xGaxN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation (GGA) and GGA+U in density functional theory. Our calculations suggest that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the d states of indium and the p states of nitrogen in order to recover the correct energy level symmetry and obtain a reliable description of the InN band structure. The method is used to study the electronic properties of the wurtzite In1-xGaxN. The conduction band minimum (CBM) energy increases, while the valence band maximum (VBM) energy decreases with the increase of the gallium concentration. The effect leads to broadening the band gap (BG) and the valence band width (VBW). Furthermore, the compressive strain in the crystal can cause the BG and the VBW to increase with the increase of gallium concentrations.
文摘The structure around Ti^(4+) in Bao-SiO_2 -B_2O_3-TiO_2 had been studied by X-ray fluorescence spectra. The results show that the Ti^(4+) mainly exists in the [TiO_4] and enters the network of [SiO_4]. [TiO_4] has the tendency to change to [TiO_6] with the increase of TiO_2 con-tent. When the TiO_2 content increases to about 20mol% the tendency reaches its maximum.
基金This work was supported in parts by National Natural Science Foundation of China(No.21673208)Zhejiang Provincial Natural Science Foundation of China(No.LY16B070009).
文摘Raman(resonance Raman,FT-Raman),IR and UV-visible spectroscopy and quantum chemistry calculations were used to investigate the photodissociation dynamics of furfural in S2 state.The resonance Raman(RR)spectra indicate that the photorelaxation dynamics for the S0→S2 excited state is predominantly along nine motions:C=O stretchν5(1667 cm-1),ring C=C antisymmetric stretchν6(1570 cm-1),ring C=C symmetric stretchν7(1472 cm-1),C2-O6-C5 symmetric stretch/C1-H8 rock in planeν8(1389 cm-1),C3-C4 stretch/C1-H8 rock in planeν9(1370 cm-1),C5-O6 stretch in planeν12(1154 cm-1),ring breathν13(1077 cm-1),C3-C4 stretchν14(1020 cm-1),C3-C2-O6 symmetric stretchν16(928 cm-1).Stable structures of S0,S1,S2,T1 and T2 states with Cs point group were optimized at CASSCF method in Franck-Condon region there are S2/S1 conical intersection was found by state average method and RR spectra.
基金supported by the National Natural Science Foundation of China (20771069, 20871077)the University Science and Technology Projects of Shanxi Province (20091015)
文摘Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1~10. At the B3LYP/6-311G level, the ground state structures of CnAl2± clusters are planar or linear with terminal aluminum atom. In these structures, the C-C bonds are alternately changed between double and triple. The changing magnitude of the averaged bond length decreases with the increase of cluster size. The energetic analysis showed that CnAl2± clusters with even n are more stable than those with odd n.
基金supported by the Research Institute for Astronomy and Astrophysics of Maragha
文摘We discuss the dynamical behavior of strange quark matter components, in particular the effects of density dependent quark mass on the equation of state of strange quark matter. The dynamical masses of quarks are computed within the Nambu-Jona-Lasinio model, then we perform strange quark matter calculations em- ploying the MIT bag model with these dynamical masses. For the sake of compar- ing dynamical mass interaction with QCD quark-quark interaction, we consider the one-gluon-exchange term as the effective interaction between quarks for the MIT bag model. Our dynamical approach illustrates an improvement in the obtained equation of state values. We also investigate the structure of the strange quark star using Tolman- Oppenheimer-Volkoff equations for all applied models. Our results show that dynamical mass interaction leads to lower values for gravitational mass.
基金supported by the National Natural Science Foundation of China(No.21101075 and 21201081)the research foundation for excellent young and middle-aged scientists of Shandong Province(No.BS2011CL009BS2012CL008 and ZR2013BL004)
文摘A new intermetallic compound, SmCuT.vslns.27, has been synthesized by solid-state reaction of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. SmCu7.731n3.27 crystallizes in tetragonal space group P4/mbm with a = 8.6213(4), c = 10.2538(9), V= 762.13(8) A3, Z = 4, M,. = 1018.90, Dc= 8.880 g/cm3,μ = 38.244 mm-1, F(000) = 1789, and the final R = 0.0374 and wR = 0.0836 for 514 observed reflections with I 〉 2σ(I). The structure of SmCu7.69In3.31 belongs to a new structure type and features a three-dimensional (3D) [Cusln2M4] (M = Cu/In) framework composed of [CusinnM4] clusters interconnected via sharing In atoms as well as Cu-ln and In-In bonds. The Sm atoms are located in the one-dimensional (1 D) tunnels along the c-axis. The structural relationship of the title compound with other similar Sm-Cu-In phases was also studied. Band structure calculations based on Density Functional Theory (DFT) method indicate that SmCuT.69In3.31 is metallic.