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Endohedrally Helium-doped CL-20:A DFT Treatment 被引量:1
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作者 Lemi Türker 《火炸药学报》 EI CAS CSCD 北大核心 2018年第5期434-440,共7页
In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3LYP/6-31++G(d,p)and B3PW91/6-31++G(d,p).Some physicochemical and ... In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3LYP/6-31++G(d,p)and B3PW91/6-31++G(d,p).Some physicochemical and quantum chemical properties of the helium-doped CL-20 (He@CL-20)are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20cage but no bond rupture occurred.Doped helium acquired some positive charge. 展开更多
关键词 CL-20 explosives HELIUM endohedral DOPING DENSITY FUNCTIONAL
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Dipole and generalized oscillator strength derived electronic properties of an endohedral hydrogen atom embedded in a Debye-Huckel plasma 被引量:1
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作者 C.Martínez-Flores R.Cabrera-Trujillo 《Matter and Radiation at Extremes》 SCIE EI CAS 2018年第5期227-242,共16页
We report electronic properties of a hydrogen atom encaged by an endohedral cavity under the influence of a weak plasma interaction. Weimplement a finite-difference approach to solve the Schrodinger equation for a hyd... We report electronic properties of a hydrogen atom encaged by an endohedral cavity under the influence of a weak plasma interaction. Weimplement a finite-difference approach to solve the Schrodinger equation for a hydrogen atom embedded in an endohedral cavity modeled by theWoods-Saxon potential with well depth V0, inner radius R0, thickness D, and smooth parameter g. The plasma interaction is described by aDebye-Hu¨ckel screening potential that characterizes the plasma in terms of a Debye screening length lD. The electronic properties of theendohedral hydrogen atom are reported for selected endohedral cavity well depths, V0, and screening lengths, lD, that emulate differentconfinement and plasma conditions. We find that for low screening lengths, the endohedral cavity potential dominates over the plasma interaction by confining the electron within the cavity. For large screening lengths, a competition between both interactions is observed. We assessand report the photo-ionization cross section, dipole polarizability, mean excitation energy, and electronic stopping cross section as function of lD and V0. We find a decrease of the Generalized Oscillator Strength (GOS) when the final excitation is to an s state as the plasma screeninglength decreases. For a final excitation into a p state, we find an increase in the GOS as the endohedral cavity well-depth increases. For the caseof the electronic stopping cross section, we find that the plasma screening and endohedral cavity effects are larger in the low-to-intermediateprojectile energies for all potential well depths considered. Our results agree well to available theoretical and experimental data and are afirst step towards the understanding of dipole and generalized oscillator strength dependent properties of an atom in extreme conditions encagedby an endohedral cavity immersed in a plasma medium. 展开更多
关键词 Oscillator strengths Debye-Huckel plasma CAVITIES endohedral Energy loss Stopping power
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Theoretical Studies on Structures and Properties of Endohedral Fullerenes Complexes: XH_n@C_(32)(X=F, O, N, C; n=1―4)
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作者 CHANG Ying-fei HONG Bo SUN Li-li TANG Shu-wei WANG Rong-shun 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2008年第2期220-222,共3页
Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Curren... Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Current calculations reveal that these processes to encase them in fullerene are energetically unfavorable because of the small cavity size of C32. The red shift in the F-H stretching frequency indicates the potential existence of hydrogen bonding between the HF molecule and the carbon cage. 展开更多
关键词 endohedral fullerene C32 Ab initio Stretching frequency Hydrogen bonding
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High-Yield Synthesis and Extraction of Endohedral Metallofullerenes Dy@C_(2n)
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作者 Da Yong SUN Zi Yang LIU +2 位作者 Xing Hua GUO Wen Guo XU Shu Ying LIU(Changchun Institute of Applied Chemistry Chinese Academy of Sciences, Changchun 130022) 《Chinese Chemical Letters》 SCIE CAS CSCD 1997年第1期31-34,共4页
The successful encapsulation of dysprosium(Dy) into fullerene cages by activating the Dy2O3, containing graphite rods in situ 'back-burning' carbonarc evaporation with a high-yield of pyridine extraction techn... The successful encapsulation of dysprosium(Dy) into fullerene cages by activating the Dy2O3, containing graphite rods in situ 'back-burning' carbonarc evaporation with a high-yield of pyridine extraction technique is reported. 展开更多
关键词 DY NATURE High-Yield Synthesis and Extraction of endohedral Metallofullerenes Dy@C HIGH
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Tcn and Tcn@C70 Endohedral Metalofullerenes: ab initio Spin-density-functional Calculations
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作者 Li-jing Zeng Ke Deng 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第4期-,共8页
关键词 Density functional theory endohedral metalofullerenes Tcn@C70 Vienna ab initio simulation package
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Interaction between the alkali atoms and the C_(60) cage in the endohedral complexes (Alkali@C_(60))
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作者 朱传宝 严继民 《Chinese Science Bulletin》 SCIE EI CAS 1995年第21期1789-1793,共5页
At present, research interest in C<sub>60</sub> is mainly focused on its complexes and its chemical modification and doping. Putting an atom (or a radical) or a molecule into another molecule to form a s... At present, research interest in C<sub>60</sub> is mainly focused on its complexes and its chemical modification and doping. Putting an atom (or a radical) or a molecule into another molecule to form a stable compound is a completely new novel field in chemistry. The quite large cavity in football-like C<sub>60</sub> cage has put forward the possibility of trapping inside it an atom or a radical to form the endohedral complexes (X@C<sub>60</sub>). The alkali-containing complex (Alkali@C<sub>60</sub>) formed from C<sub>60</sub> cage and alkali atoms is one kind of this endohedral complex. On these entirely new endohedral complexes, much valuable 展开更多
关键词 C60 (Alkali @C60) endohedral complex non-bonded interaction.
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Managing interfacial properties of planar perovskite solar cells using Y_(3)N@C_(80)endohedral metallofullerene
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作者 Xiangqing Zhou Wenfeng Zhang +10 位作者 Song Wang Fang Wen Qian Chen Xiaolong Shen Xin Hu Changtao Peng Zhu Ma Meng Zhang Yuelong Huang Shangfeng Yang Wenhua Zhang 《Science China Materials》 SCIE EI CAS CSCD 2022年第9期2325-2334,共10页
Fullerene derivatives have a wide range of applications in perovskite solar cells(PSCs),such as electron transport layers(ETLs),interfacial modifiers,and additives.However,there have been few studies of the use of end... Fullerene derivatives have a wide range of applications in perovskite solar cells(PSCs),such as electron transport layers(ETLs),interfacial modifiers,and additives.However,there have been few studies of the use of endohedral metallofullerenes(EMFs)to improve the performance of PSCs.Here,a novel EMF(Y_(3)N@C_(80))was synthesized and used as an interfacial modifier in PSC devices based on a SnO_(2)ETL.Energy level mismatches and detrimental carrier recombination have been observed in devices with a pristine SnO_(2)ETL,but these issues are alleviated with the assistance of Y_(3)N@C_(80).A significant increase in open-circuit voltage from 1.106 V(SnO_(2))to 1.14 V(SnO_(2)-Y_(3)N@C_(80)),an increase in power conversion efficiency from 20.59%to 21.66%,and a marked reduction in hysteresis were observed,which were attributed to the more suitable conduction band energy levels and more effective electron extraction at the SnO_(2)-Y_(3)N@C_(80)/perovskite interface.In addition,the stability of the target devices was improved,which may be due to the hydrophobicity of Y_(3)N@C_(80)and a reduction in trap states. 展开更多
关键词 endohedral metallofullerene Y_(3)N@C_(80) interfacial modification SnO_(2) planar perovskite solar cell
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PRODUCTION, ISOLATION AND SPECTROSCOPIC STUDIES OF THE ENDOHEDRAL FULLERENE Sc_2@C_(80)(I-III)
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作者 ChunruWang LihuaGan +1 位作者 ChunliBai HisanoriShinohara 《China Particuology》 SCIE EI CAS CSCD 2004年第5期189-191,共3页
The isolation of multiple-isomers of Sc2@C80 (I, II, III) endohedral metallofullerenes is reported for the first time. The new C80-based Sc-metallofullerenes are characterized by UV-Vis-NIR absorption spectroscopy and... The isolation of multiple-isomers of Sc2@C80 (I, II, III) endohedral metallofullerenes is reported for the first time. The new C80-based Sc-metallofullerenes are characterized by UV-Vis-NIR absorption spectroscopy and detailed chromatographic retention time data. A close relationship between the isomer structure and the corresponding HPLC retention time of the metallofullerenes is presented. 展开更多
关键词 FULLERENES endohedral metallofullerenes super-conductivity
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Structure and Stability of Endohedral Complexes X@(HBNH)12
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作者 王宏 贾建峰 武海顺 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2006年第11期1509-1513,共5页
Using quantum chemistry methods B3LYP/6-31++G(d,p) to optimize endohedral complexes X@(HBNH)12 (X=Li^0/+, Na^0/+, K^0/+, Be^0/2+, Mg^0/2+, Ca^0/2+, H and He), the geometries with the lowest energy were a... Using quantum chemistry methods B3LYP/6-31++G(d,p) to optimize endohedral complexes X@(HBNH)12 (X=Li^0/+, Na^0/+, K^0/+, Be^0/2+, Mg^0/2+, Ca^0/2+, H and He), the geometries with the lowest energy were achieved. Inclusion energy, standard equilibrium constant, natural charge, spin density, ionization potentials, and HOMO-LUMO energy gap were also discussed. The calculation predicted that X=Na^0/+, K^0/+, Mg^0/2+, Ca^0/2+, H and He are nearly located at the center of (HBNH)12 cluster. Li^+ lies in less than 0.021 nm departure from the center. Li and Be^0/2+ dramatically deviate from the center. (HBNH)12 prefers to enclose Li^+, Be^2+, Mg^2+, and Ca^2+ in it than others. Moreover, M@(HBNH)12 (M=Li, Na, K) species are "superalkalis" in that they possess lower first ionization potentials than the Cs atom (3.9 eV). 展开更多
关键词 endohedral complex inclusion energy HOMO-LUMO energy gap
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Energy relationship and the polarization of C_(60) cage in the endohedral complexes (X@C_(60)) 被引量:1
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作者 徐志瑾 朱传宝 严继民 《Chinese Journal of Chemistry》 SCIE CAS CSCD 1998年第3期196-208,共13页
In this paper, we carry out the calculation on the system (X@C60)(X=Li, Na, K, Kb, Cs; F, Cl, Br, I), where the position of X changes along 5 typical symmetry directions. For the calculation of quantum chemistry we us... In this paper, we carry out the calculation on the system (X@C60)(X=Li, Na, K, Kb, Cs; F, Cl, Br, I), where the position of X changes along 5 typical symmetry directions. For the calculation of quantum chemistry we use EHMO/ASED method, for the calculation of molecular mechanics we use Buckingham potential (exp-6-1) function, and for the calculation of thermo-chemical cycle we use individually isolating the processes such as the structure variation, charge transfer and charge distribution, and their interactions etc. The calculation results show that (1) In the region of radius r≈0.2 nm of the Ceo cage, the potential field is nearly spherical; (2) Except for Li and Na, the systems are the most stable with minimum energies at the center of C60 cage. For Li and Na, the systems are the most stable with minimum energies at r≈0.16 nm and r≈0.13 nm, respectively. In view of the interactive region of chemical bonds, the interactions between X and the C60 cage do not belong to the classical chemical bonds; (3) The non-bonding interaction between the X and C60 cage are not purely electro-static, in which the electro-static interactions only occupy -90% at most on an average. The repulsion owing to the overlap of the electron cloud and the attraction owing to the dispersion can not be neglected. These two interactions determine the variations of size and trend of the system energies with r; (4) The polarization due to the position of X deviating from the center of C60 cage plays an important role at the most stable positions of Li and Na. 展开更多
关键词 C_(60) (X@C_(60)) endohedral complexes polarization of C_(60) cage energy relationship in (X@C_(60))
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笼内金属富勒烯的合成与分析 被引量:1
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作者 季怡萍 张红明 孙淑清 《分析测试学报》 CAS CSCD 北大核心 2004年第z1期120-121,共2页
  自1985年,Smalley等人首次在飞行时间质谱仪中检测到C60以来[1],富勒烯碳原子族的研究便不断深入,最初发现的激光蒸发含稀土化合物的石墨只能得到微量的金属富勒烯,仅限于质谱检测,直到1990年,Kratschmer等人采用石墨电子弧放电首...   自1985年,Smalley等人首次在飞行时间质谱仪中检测到C60以来[1],富勒烯碳原子族的研究便不断深入,最初发现的激光蒸发含稀土化合物的石墨只能得到微量的金属富勒烯,仅限于质谱检测,直到1990年,Kratschmer等人采用石墨电子弧放电首次得到宏观量的富勒烯[2],才使得富勒烯研究进入了实质性的研究阶段.…… 展开更多
关键词 endohedral metallofullerene Laser - desorption - ionization time - of - flight mass spectrometry
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Coverage-dependent Orientations of Dy@C82 Molecules on Au(111) Surface
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作者 陈凤云 胡振芃 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第4期423-428,I0003,共7页
The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along th... The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along the step edges of Au(111), forming small clusters and molecular chains. Adsorption of Dy@Cs2 on the edges is dominated by the fullerene-substrate interaction and presents various molecular orientations. At higher coverages, the Dy@Cs2 is found to form ordered islands consisting of small domains of equally oriented molecules. The Dy@Cs2 molecules in the islands prefer the adsorption configurations with the major C2 axis being approximately parallel to the surface of the substrate. Three preferable orientations of the Dy@Cs2 molecules are found in a two-dimensional hexagonal close packed overlayer. These observations are attributed to the interplay of the fullerene-substrate interaction and dipole-dipole interaction between the metallofullerenes. 展开更多
关键词 endohedral metallofullerene Scanning tunneling microscopy Molecular orientation MONOLAYER
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Path integral Monte Carlo study of(H_2)_n@C_(70)(n = 1, 2, 3)
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作者 郝妍 张红 程新路 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第8期577-581,共5页
The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally average... The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of(H2)n@C70(n = 1, 2, 3). The results show that(H2)2@C70is more stable than H2@C70. The interaction energy slowly changes in a large temperature range,so temperature has little effect on the stability of the system. For H2@C70and(H2)2@C70, the interaction energies keep negative; however, when three H2 molecules are in the cage, the interaction energy rapidly increases to a positive value.This implies that at most two H2 molecules can be trapped by C70. With an increase of temperature, the peak of the spatial distribution gradually shifts away from the center of the cage, but the maximum distance from the center of H2 molecule to the cage center is much smaller than the average radius of C70. 展开更多
关键词 endohedral fullerene complexes path integral Monte Carlo method interaction energy vibrationally averaged spatial distribution
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Water Molecules in the Carbon C60 Confined Space
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作者 M. Baskar N. Sathyan T. R. Gopalakrishnan Nair 《Journal of Biophysical Chemistry》 2018年第2期15-21,共7页
Experimental scenario of the world being successful in planting water molecule at binary level in fullerene C70 is of utmost importance to pursue the theoretical properties of predictive triple water molecules and pol... Experimental scenario of the world being successful in planting water molecule at binary level in fullerene C70 is of utmost importance to pursue the theoretical properties of predictive triple water molecules and poly water molecules in Vander Waals confined space like fullerenes. Here, we present a paper in these lines of exploration of embedding triple water molecules in a Carbon confined space through the studies of behavior of three water molecules in Fullerene C60 by ab-initio methods. This heterogeneous system manifests cyclic hydrogen bonds which may be working with flipping actions. The unusual structural property of water trimers is reported. There exists a dipole moment of 0.9 ± 0.1 Debye which indicates the probable semiconductor properties. 展开更多
关键词 endohedral FULLERENE C60 Ab-Initio Water TRIMER CARBON CONFINED Space DIPOLE
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Magnetism of Co<sub>13</sub>-Filled Carbon Nanotubes of Diverse Chiral Symmetry
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作者 Andrew Kuznetsov 《Journal of Modern Physics》 2013年第3期418-421,共4页
The attempt to study magnetism in (n,m) chiral space of single-walled carbon nanotubes (SWNTs) with embedded metal cluster is presented. Co13 metallic cluster inside zigzag and chiral single-walled nanotubes was inves... The attempt to study magnetism in (n,m) chiral space of single-walled carbon nanotubes (SWNTs) with embedded metal cluster is presented. Co13 metallic cluster inside zigzag and chiral single-walled nanotubes was investigated using density functional theory (DFT). Magnetic properties of the endohedral nanotubes with the various chiral index (n,m) were characterized by calculation of the total spin magnetic moment (S). The dependence of S on the chiral symmetry of nanotubes, as well as the orientation of Co13 cluster within nanotubes was found. Longitudinal orientation of icosahedral Co13 cluster was preferable for magnetization in general. However, it was shown that the magnetic landscape M = f(n,m) of endohedral nanotubes is very complex and sharp. 展开更多
关键词 MAGIC Co13 Cluster endohedral NANOTUBES CHIRALITY Total Spin Magnetic Moment
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Water Molecules in Carbon 70, (H<sub>2</sub>O)<sub>3</sub>@C<sub>70</sub>
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作者 M. Baskar N. Sathyan 《Journal of Biophysical Chemistry》 2020年第2期15-25,共11页
Endohedral fullerene studies are the fascinating one, particularly with Carbon 60 and Carbon 70. Water molecules inside fullerenes alter their cage structure, reorientations make them to play a lot in charge distribut... Endohedral fullerene studies are the fascinating one, particularly with Carbon 60 and Carbon 70. Water molecules inside fullerenes alter their cage structure, reorientations make them to play a lot in charge distribution. In this line we are presenting our work on Carbon 70 with three water molecules inside. Ab initio SCF calculations are carried out for the fullerene Carbon 70 and Carbon 70 with three water molecules. Carbon 70 is a rugby ball structure, when three water molecules are added inside it, dissociation of charges takes place. Unusual flip flop circular hydrogen bond formation takes place inside Carbon 70. The dipole moment of endohedral C70 with three water molecules has been found to be 0.53 Debye, 0.49 Debye and 0.71 Debye respectively for STO-3G, 3-21G and 6-31G basis sets. Total energies for this molecule are reported in addition to the Hydrogen bond length and bond angles of the three water molecules trapped inside C70. 展开更多
关键词 CARBON 70 (H2O)3@C70: endohedral FULLERENE Ab INITIO Self Consistent Field Dipole Moment
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Persistent currents of ultrarelativistic plasma-encased endofullerene molecules entrapping a H atom
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作者 Mustafa Kemal Bahar 《Communications in Theoretical Physics》 SCIE CAS CSCD 2024年第6期148-164,共17页
In this work,for the first time in the relevant literature,the persistent currents(PC)and induced magnetic fields(IMF)of an endofullerene molecule entrapping a hydrogen atom,under spherical confinement,are investigate... In this work,for the first time in the relevant literature,the persistent currents(PC)and induced magnetic fields(IMF)of an endofullerene molecule entrapping a hydrogen atom,under spherical confinement,are investigated.The endofullerene molecule is enclosed within a spherical region and embedded in a plasma environment.The plasma environment is depicted with the more general exponential cosine screened Coulomb potential,and its relevant effects are analyzed by considering plasma screening parameters.The relevant model for endohedral confinement is the Woods-Saxon confinement potential,which is compatible with experimental data.The effects of various forms of Cn are thoroughly elucidated via the analysis of the confinement depth,spherical shell thickness,the inner radius,and the smoothing parameters.To find the bound states in the spherically confined endofullerene,the decoupling of the second-order Dirac equation for the large and small components of the radial atomic wave functions is considered.The Dirac equation with the interaction potential is solved numerically by using the Runge-Kutta-Fehlberg method via the decoupling formalism.The influence of spin orientations on the PC and IMF is also elucidated.The effects of spherical confinement,plasma shielding,and the structural properties of the fullerene on the PC and IMF are thoroughly viewed.Moreover,under given physical conditions,the optimal ranges of these effects are determined. 展开更多
关键词 quantum plasma endohedral fullerene persistent current ultrarelativistic interaction induced magnetic field
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Metal-metal bonds in Zintl clusters:Synthesis,structure and bonding in[Fe_(2)Sn_(4)Bi_(8)]^(3-)and[Cr_(2)Sb_(12)]^(3-)
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作者 Ya-Nan Yang Zi-Sheng Li +5 位作者 Sourav Mondal Lei Qiao Cui-Cui Wang Wen-Juan Tian Zhong-Ming Sun John E.McGrady 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第8期558-566,共9页
We report here the synthesis and characterization of two new members of the M2 E 12 family of endohe-dral Zintl clusters,[Fe_(2)Sn_(4)Bi_(8)]^(3-)and[Cr_(2)Sb_(12)]^(3-),both of which contain open-shell metal dimers e... We report here the synthesis and characterization of two new members of the M2 E 12 family of endohe-dral Zintl clusters,[Fe_(2)Sn_(4)Bi_(8)]^(3-)and[Cr_(2)Sb_(12)]^(3-),both of which contain open-shell metal dimers encap-sulated inside a triple-decker cluster of main-group atoms.The 75-electron[Fe_(2)Sn_(4)Bi_(8)]^(3-)cluster has a D4h-symmetric structure,while[Cr_(2)Sb_(12)]^(3-),despite having the same 75-electron count,is strongly dis-torted to a geometry that resembles a CrSb_(8)crown capped by a CrSb_(4)unit.The structural differences between the two are driven by the increasing availability of 3d electron density in the earlier transi-tion metal,which leads,ultimately,to different electronic configurations in the two clusters.The trends precisely mirror those observed in the ME_(10)and ME_(12)families containing a single transition metal ion. 展开更多
关键词 Zintl anions endohedral clusters Metal-metal bond Second-order Jahn-Teller effect DFT calculation
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ScY@C_(3v)(8)-C_(82):Metal-Metalσ^(2)Bond in Mixed Rare-Earth Di-metallofullerenes
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作者 Lihao Zheng Yannick Roselló +5 位作者 Yingjing Yan Yang-Rong Yao Xiaolin Fan Josep M.Poblet Antonio Rodríguez-Fortea Ning Chen 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2023年第15期1809-1814,共6页
Comprehensive Summary The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds.Herein,we report the synthesis and characterization of a novel heteronuclear di-m... Comprehensive Summary The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds.Herein,we report the synthesis and characterization of a novel heteronuclear di-metallofullerene,ScY@C_(3v)(8)-C_(82),which contains a mixed rare-earth metal-metal bond.ScY@C_(3v)(8)-C_(82)was successfully synthesized by arc-discharging method and characterized by mass spectrometry,UV-vis-NIR spectroscopy and single-crystal X-ray diffraction crystallography,which unambiguously determined its molecular structure.Theoretical calculations were also performed to study the optimized positions of Sc-Y metallic dimer and the electronic configuration.The combined experimental and theoretical results confirmed that both Sc and Y atoms transfer two electrons to the C_(3v)(8)-C_(82)cage,i.e.,(ScY)4+@(C_(3v)(8)-C_(82))4-.In particular,a covalent Sc-Yσ2 bond,which has never been reported before,is proven to be formed inside C_(3v)(8)-C_(82)fullerene cage.This work presents a novel di-metallofullerene containing mixed rare-earth metal-metal bond and expands the understanding of metal-metal bonding of rare earth elements. 展开更多
关键词 FULLERENES endohedral fullerenes Rare earths Densityfunctional calculations Metal-metal bond
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Calculations of lattice constants, energies of cohesion, and compressibilities of G@C_(60) (G= He, Ne, Ar ) molecular crystals 被引量:1
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作者 LIU Fengling, WANG Zexin and JIANG YunshengShandong Normal University, Jinan 250014, China 《Chinese Science Bulletin》 SCIE EI CAS 1997年第13期1082-1085,共4页
SINCE the discovery and subsequent macroscopic synthesis of fullerenes,due to their unusualstructure and widely potential applications,many theoretical and experimental scientists havedone a lot of work on fullerenes.... SINCE the discovery and subsequent macroscopic synthesis of fullerenes,due to their unusualstructure and widely potential applications,many theoretical and experimental scientists havedone a lot of work on fullerenes.Fullerenes are the hollow cage molecules,the large,closedspheroidal shapes suggest that they could hold a variety of small guest atoms and/or 展开更多
关键词 G@C60(G=He NE Ar) endohedral fullerene complex molecular crystal lattice constant energy of cohesion.
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