The State Structure of China

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Temperature-dependent self-trapped exciton emission in Cu(I) doped zinc-based metal halides from well-resolved excited state structures

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.

Theoretical Study of Geometric Structures for Ground-state Al_nC(n=2-7) Clusters

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.

Effect and Mechanism of Solvent Properties on Solution Behavior and Films Condensed State Structure for the Semi-rigid Conjugated Polymers

Solvents have an essential association with polymer solution behavior.However,few researches have been deeply done on this respect.In recent years,our research group focus on the study on effect of solvent properties on solution behavior and film condensed state structure for semi-rigid conjugated polymer up till to apply for optoelectronic device.Herein,influence of solvent properties including solubility of solvent,aromaticity,polarity and hydrogen bonds on semi-rigid polymer chain solution behavior,i.e.,single chain conformation,chain shape,size and chains aggregated density were studied by means of static/dynamic laser light scattering(DLS/SLS)and exponential law etc.Effect of solvent properties on condensed state structure of the semi-rigid conjugated polymer film was studied by UV absorption spectroscopy,PL spectroscopy and electron microscopy etc.The essential reasons for the influence were discovered and the mechanism was revealed.It was found that solution behavior with different solvent properties had an essential physical relationship with chains condensed state structure of the semi-rigid conjugated polymers.More importantly,there was a quantitative structure-activity relationship between solution and film.The key to this relationship depended on the interaction between solvent molecules and the semi-rigid conjugated polymer chains.This interaction could also affect optoelectronic devices performance.This study is of great significance to effectively control the condensed state structure of the semirigid conjugated polymers in the process of dynamic evolution from solutions to films.It not only enriches the knowledge and understanding of both semi-rigid conjugated polymer solution behaviors and film condensed state physics based on polymer physics,but also is meaningful to practical application for conjugated polymer and other traditional polymer systems.

Based on the Second Virial Coefficient(A2)to Study Effect of the Synergistic Action of Solvent and External Electric Field on the Solution Behavior and Film's Condensed State Structure

The solventnatures are crucial to deeply reveal solution behavior of macromolecular chains,physical essence of condensed state structures formation of the film as well as the photoelectronic devices performance.Based on the second virial coefficient(A2),effect of the synergistic action of solvents and external electric field on both solution behavior and the film’s condensed state structure for the semi-rigid conjugated polymer,poly[2-methoxy-5-(2’-ethylhexoxy)-1,4-phenylvinylene](MEH-PPV)was investigated by dynamic/static light scattering,photoluminescence spectroscopy and transmission electron microscopy,etc.It was found that although the MEH-PPV solutions with different solvents(toluene,chlorobenzene,chloroform and tetrahydrofuran)all could generate a response to the external electric field,the degree of response varied significantly with the change of solvent nature.Furthermore,ordered degree of the film from the solutions was also obviously different.The essential reason for this responsive difference was firstly revealed in the research,which actually depended on the degree of interaction between the solute and solvent,and this degree of interaction could be quantitatively described by the second virial coefficient(A2).The bigger the A2,the stronger the interaction between solvent and solute in the solution,and the stronger the response to the external electric field.Further,under the induction of external electric field,chains aggregations with different sizes were formed accompanied by large-scale chains ordered structure in the solution.This ordered structure not only can effectively transfer to film prepared by the precursor solution but also is beneficial to enhance the carrier mobility and device efficiency of the photoelectronic film.

The Emergence of Kingship in China: With a Discussion of the Relationship between Kingship and Composite State Structure in the Xia, Shang and Western Zhou Dynasties

In ancient China,true kingship was supreme rule over all under Heaven by the royal houses of the Xia,Shang and Western Zhou dynasties(the Three Dynasties).It was associated with the Three Dynasties’plural but unified composite state structure,and its birth was signaled by the emergence of the Xia dynasty.At the time,kingship was related to the appellation“king”(王wang),but was not absolutely equated to it.On the one hand,whenever oracle bone and bronze inscriptions and textual records refer directly to“king(s),”the word refers to the Shang and Zhou kings;but on the other,some bronze inscriptions preserve the use of“king”to refer to the chieftains of smaller tribal states in remote areas.When a supreme dynastic ruler bore the appellation“king,”this indicated the kingly power of the royal house;but when the ruler of a small remote state called himself“king,”the word expressed rule over his state.The appellation“king”was used for these two different levels because the Chinese character“王”and the corresponding royal title originated in the shape of the battle axe that symbolized command of armies.The Xia dynasty was not China’s first state,for in the age of Yao,Shun and Yu numerous local states had organized themselves into tribal federations.Xia dynasty kingship,where the king was“common ruler of all under Heaven”(天下共主tianxia gongzhu)developed out of the power wielded by the hegemonic chieftains in the age of very large tribal states.

Characterization of Interface State Density of Ni/p-GaN Structures by Capacitance/Conductance-Voltage-Frequency Measurements

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.

Estimation Method of State-of-Charge For Lithium-ion Battery Used in Hybrid Electric Vehicles Based on Variable Structure Extended Kalman Filter

Since the main power source of hybrid electric vehicle（HEV） is supplied by the power battery,the predicted performance of power battery,especially the state-of-charge（SOC） estimation has attracted great attention in the area of HEV.However,the value of SOC estimation could not be greatly precise so that the running performance of HEV is greatly affected.A variable structure extended kalman filter（VSEKF）-based estimation method,which could be used to analyze the SOC of lithium-ion battery in the fixed driving condition,is presented.First,the general lower-order battery equivalent circuit model（GLM）,which includes column accumulation model,open circuit voltage model and the SOC output model,is established,and the off-line and online model parameters are calculated with hybrid pulse power characteristics（HPPC） test data.Next,a VSEKF estimation method of SOC,which integrates the ampere-hour（Ah） integration method and the extended Kalman filter（EKF） method,is executed with different adaptive weighting coefficients,which are determined according to the different values of open-circuit voltage obtained in the corresponding charging or discharging processes.According to the experimental analysis,the faster convergence speed and more accurate simulating results could be obtained using the VSEKF method in the running performance of HEV.The error rate of SOC estimation with the VSEKF method is focused in the range of 5% to 10% comparing with the range of 20% to 30% using the EKF method and the Ah integration method.In Summary,the accuracy of the SOC estimation in the lithium-ion battery cell and the pack of lithium-ion battery system,which is obtained utilizing the VSEKF method has been significantly improved comparing with the Ah integration method and the EKF method.The VSEKF method utilizing in the SOC estimation in the lithium-ion pack of HEV can be widely used in practical driving conditions.

THE INFLUENCE OF HEAT TREATMENT ON STRUCTURES OF THE AGGREGATED STATE OF POLYAMIDE-1010

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.

Band structure and edge states of star-like zigzag graphene nanoribbons

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.

STUDIES ON SOLID STATE REACTIONS OF COORDINATION COMPOUNDS(LXⅡ)Solid state synthesis and crystal structure of the complex ICu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)CIJ·0.5CS_2

[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)) .

THE STRUCTURE OF AGGREGATION STATE AND ISOTHERMAL CRYSTALLIZATION KINETICS OF NYLON-1010

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.

Correlation between Structures of Bulk Amorphous Zr-Ti-Ni-Cu-Be Alloy in Different States

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.

Probing Structure, Thermochemistry, Electron Affinity and Magnetic Moment of Dysprosium-doped Silicon Clusters DySi_n(n = 3～10) and Their Anions with Double-hybrid Density Functional Theory

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.

Quantum Chemical Study of CnAl2^± （n=1～10） Clusters： Structure and Stability

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.

Resonance Raman Spectroscopic and Theoretical Study of Geometry Distortion of Thiourea in 2^1A State

The A-band resonance Raman spectra of thiourea were obtained in water and acetonitrile solution. B3LYP/6-311＋＋G（3df,3pd） and RCIS/6-311＋＋G（3df,3pd） calculations were done to elucidate the ultraviolet electronic transitions, the distorted geometry structure and the saddle point of thiourea in 21A excited state, respectively. The resonance Raman spectra were assigned. The absorption spectrum and resonance Raman intensities were modeled using Heller＇s time-dependent wavepacket approach to resonance Raman scattering. The results indicate that largest change in the displacement takes place with the C--S stretch mode u6 （｜△｜=0.95） and noticeable changes appear in the H5N3H6＋H8N4H7 wag v5 （｜△｜=0.19）, NCN symmetric stretch^-C--S stretch＋N3H6＋H8N4 wag v4 （｜△｜=0.18）, while the moderate intensities of 2-15 and 4-15 are mostly due to the large excited state frequency changes of v15, but not due to its significant change in the normal mode displacement. The mechanism of the appearance of even overtones of the S-CN2 out of plane deformation is explored. The results indicate that a Franck-Condon region saddle point is the driving force for the quadric phonon mechanism within the standard A-term of resonance Raman scattering, which leads to the pyramidalization of the carbon center and the geometry distortion of thiourea molecule in 21A excited state.

Charge Density Wave States and Structural Transition in Layered Chalcogenide TaSe_(2-x)Te_x

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.

NON-EQUILIBRIUM STATIONARY STATE IN CHEMICAL REACTION OF SiO_2/Fe AT INTERFACE OF SLAG/METAL AND ITS STABILITY DURING ARC WELDING

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.

GGA+U study of the electronic energy bands and state density of the wurtzite In_(1-x)Ga_xN

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.

Investigation of the Short-Time Photodissociation Dynamics of Furfural in S2 State by Resonance Raman and Quantum Chemistry Calculations

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.