Polymerization of C60 is realized under high temperature and high pressure. X-ray diffraction reveals a rhombohedral lattice structure in the product, and solid-state ^13C nuclear magnetic resonance spectroscopy confi...Polymerization of C60 is realized under high temperature and high pressure. X-ray diffraction reveals a rhombohedral lattice structure in the product, and solid-state ^13C nuclear magnetic resonance spectroscopy confirms the formation of sp^3 bonds between C60 molecules. Specific heat is then measured over the temperature range of 300-2 K. It is found that its specific heat values are significantly less than those in fullerite within the region of 80-2K, and this huge reduction is attributed to the suppression of intermolecular librational modes in polymerized C60. An excellent fit to the experimental data over the entire temperature range is provided by a model, which needs to include only three-dimensional and two-dimensional translational modes in various contributions at different temperatures.展开更多
Choosing closed-ended armchair （5, 5） single-wall carbon nanotubes （CCNTs） as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspen...Choosing closed-ended armchair （5, 5） single-wall carbon nanotubes （CCNTs） as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes. It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CF1 and double-bonded models： the conductances of C20 dimers are markedly smaller than those of monomers. The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20-C20 junctions. Moreover, we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally. The bonding property of the molecular junction with configuration CF1 has been analysed by calculating the Mulliken atomic charges. Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones, leading to the fact that N-doped junctions have relatively large conductance.展开更多
A scheme of nanoscale lasers based on the so-called carbon peapods is examined in detail. Since there is considerable cylindrical empty space in the middle of a single-wall carbon nanotube （SWCNT）, it can serve as a...A scheme of nanoscale lasers based on the so-called carbon peapods is examined in detail. Since there is considerable cylindrical empty space in the middle of a single-wall carbon nanotube （SWCNT）, it can serve as a laser resonant cavity that consists of two highly reflecting alignment ＂mirrors＂ separated by a distance. These mirrors refer to the ordered arrays of C6o inside SWCNTs, which have photonic bandgap structures. Meanwhile, ideally single-mode lasers are supposed to be produced in the nanoscale resonant cavity.展开更多
Geometric and electronic properties of highly fluorinated fullerene C74F38 have been studied using the density functional theory at BLYP level with the double numerical atomic orbital basis sets with polarization func...Geometric and electronic properties of highly fluorinated fullerene C74F38 have been studied using the density functional theory at BLYP level with the double numerical atomic orbital basis sets with polarization functions （DNP）. The optimized geometry of C74F38, quite different from that of C74, turns into a pronounced hexahedron shape because the six stabilizing isolated benzenoid rings tend to be as far apart as possible. The HOMO-LUMO energy gap and the binding energy of C74F38 indicate that C74F38 is not only kinetically but also dynamically stable. The shorter F-C bond lengths together with the analysis of the density of states and the Mulliken populations indicate that the F-C bonds in C74F38 have both covalent and ionic characters. The Mulliken populations show that the fluorine atoms obtain about 10 electrons from the C74 cage.展开更多
A theoretical model is established to simulate the penetration process of C20 clusters in oxides （Al2O3, SiO2） at different incident velocities. The induced spatial potential by the incident clusters is described by...A theoretical model is established to simulate the penetration process of C20 clusters in oxides （Al2O3, SiO2） at different incident velocities. The induced spatial potential by the incident clusters is described by the dielectric response formalism, in which the Mermin-type dielectric function is adopted to provide a realistic evaluation of the electronic properties of the oxides. The charge distribution of individual ions is derived by using the Brandt-Kitagawa effective charge model, also under the consideration of the asymmetric influence from the wake potential. The stopping power of the clusters and the Coulomb explosion processes are derived by solving the motion equation of the individual ions, when taking into account the multiple scattering effect simulated by using the Monte Carlo method. It is found that the dynamical interaction potential between ions leads to a spatial asymmetry to the cluster structure and the charge distribution for high velocity clusters, and will not be in effect as the incident velocities decrease.展开更多
We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C5oSi10 and its derivatives, a C40Si20-C40Si20 dimer and a C40Si20-based nanowire by using density-functional theory, The ...We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C5oSi10 and its derivatives, a C40Si20-C40Si20 dimer and a C40Si20-based nanowire by using density-functional theory, The optimized configuration of the C40Si20-based nanowire exhibits a regular dumbbell-shaped chain nanostructure. The electronic structure calculations indicate that the HOMO-LUMO gaps of the heterofullerene-based materials can be greatly modified by substitutionally doping with Si atoms and show a decreasing trend with increase cluster size. Unlike the band structures of the conventional wide band gap silicon carbide nanomaterials, the C40Si20- based nanowire has a very narrow direct band gap of 0.087eV.展开更多
基金Supported by the National Basic Research Programme of China under Grant No 2006CB705600, the National Natural Science Foundation of China under Grant No 10674060, the Natural Science Foundation of Jiangsu Province under Grant No BK2006109, the Doctoral Programme in Higher Education, and Baptist University of Hong Kong （FRG/05-06/I-52）.
文摘Polymerization of C60 is realized under high temperature and high pressure. X-ray diffraction reveals a rhombohedral lattice structure in the product, and solid-state ^13C nuclear magnetic resonance spectroscopy confirms the formation of sp^3 bonds between C60 molecules. Specific heat is then measured over the temperature range of 300-2 K. It is found that its specific heat values are significantly less than those in fullerite within the region of 80-2K, and this huge reduction is attributed to the suppression of intermolecular librational modes in polymerized C60. An excellent fit to the experimental data over the entire temperature range is provided by a model, which needs to include only three-dimensional and two-dimensional translational modes in various contributions at different temperatures.
基金Supported by the National Natural Science Foundation of China under Grant No 50504017.
文摘Choosing closed-ended armchair （5, 5） single-wall carbon nanotubes （CCNTs） as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes. It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CF1 and double-bonded models： the conductances of C20 dimers are markedly smaller than those of monomers. The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20-C20 junctions. Moreover, we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally. The bonding property of the molecular junction with configuration CF1 has been analysed by calculating the Mulliken atomic charges. Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones, leading to the fact that N-doped junctions have relatively large conductance.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10074053 and 10374080, and the Zhejiang Provincial Natural Science Foundation under Project No Y404355.
文摘A scheme of nanoscale lasers based on the so-called carbon peapods is examined in detail. Since there is considerable cylindrical empty space in the middle of a single-wall carbon nanotube （SWCNT）, it can serve as a laser resonant cavity that consists of two highly reflecting alignment ＂mirrors＂ separated by a distance. These mirrors refer to the ordered arrays of C6o inside SWCNTs, which have photonic bandgap structures. Meanwhile, ideally single-mode lasers are supposed to be produced in the nanoscale resonant cavity.
基金Supported by the National Natural Science Foundation of China under Grant No 10174039, the Natural Science Foundation of Jiangsu Province under Grant No BK2002099, and the Science Foundation of Nanjing University of Science and Technology under Grant No AB96129.
文摘Geometric and electronic properties of highly fluorinated fullerene C74F38 have been studied using the density functional theory at BLYP level with the double numerical atomic orbital basis sets with polarization functions （DNP）. The optimized geometry of C74F38, quite different from that of C74, turns into a pronounced hexahedron shape because the six stabilizing isolated benzenoid rings tend to be as far apart as possible. The HOMO-LUMO energy gap and the binding energy of C74F38 indicate that C74F38 is not only kinetically but also dynamically stable. The shorter F-C bond lengths together with the analysis of the density of states and the Mulliken populations indicate that the F-C bonds in C74F38 have both covalent and ionic characters. The Mulliken populations show that the fluorine atoms obtain about 10 electrons from the C74 cage.
基金Supported by the National Natural Science Foundation of China under Grant No 10275009.
文摘A theoretical model is established to simulate the penetration process of C20 clusters in oxides （Al2O3, SiO2） at different incident velocities. The induced spatial potential by the incident clusters is described by the dielectric response formalism, in which the Mermin-type dielectric function is adopted to provide a realistic evaluation of the electronic properties of the oxides. The charge distribution of individual ions is derived by using the Brandt-Kitagawa effective charge model, also under the consideration of the asymmetric influence from the wake potential. The stopping power of the clusters and the Coulomb explosion processes are derived by solving the motion equation of the individual ions, when taking into account the multiple scattering effect simulated by using the Monte Carlo method. It is found that the dynamical interaction potential between ions leads to a spatial asymmetry to the cluster structure and the charge distribution for high velocity clusters, and will not be in effect as the incident velocities decrease.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10675075, 50402017 and 10604039, the National Basic Research Programme of China under Grant No 2005CB623602, the Program for New Century Excellent Talents in University of China, the Outstanding Youth Scientist Research Foundation of Shandong Province, and the Foundation of Ministry of Education of China under Grant Nos 2006BS04012 and 20050422006, and the Excellent Middle-Aged and Young Scientist Award Foundation of Shandong Province under Grant No 2004BS5007.
文摘We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C5oSi10 and its derivatives, a C40Si20-C40Si20 dimer and a C40Si20-based nanowire by using density-functional theory, The optimized configuration of the C40Si20-based nanowire exhibits a regular dumbbell-shaped chain nanostructure. The electronic structure calculations indicate that the HOMO-LUMO gaps of the heterofullerene-based materials can be greatly modified by substitutionally doping with Si atoms and show a decreasing trend with increase cluster size. Unlike the band structures of the conventional wide band gap silicon carbide nanomaterials, the C40Si20- based nanowire has a very narrow direct band gap of 0.087eV.
