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
We perform ab initio calculations on the self-assembled base-functionalized single-walled carbon nanotubes （SWNTs） which exhibit the quasi-1D ‘ladder＇ structure. The optimized configuration in the ab initio calcul...We perform ab initio calculations on the self-assembled base-functionalized single-walled carbon nanotubes （SWNTs） which exhibit the quasi-1D ‘ladder＇ structure. The optimized configuration in the ab initio calculation is very similar to that obtained from molecular dynamics simulation. We also calculate the electronic structures of the self-assembled base-functionalized SWNTs that exhibit distinct difference from the single-branch base-functionalized SWNT with a localized state lying just below the Fermi level, which may result from the coupling interaction between the bases accompanied by the self-assembly behaviour.展开更多
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.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10374059 and 50402017, the National Basic Research Programme of China under Grant No 2005CB623602, the Foundation of Education Ministry of China under Grant Nos 20020422012 and 20050422006, and the Excellent Middle-Aged and Young Scientist Award Foundation of Shandong Province under Grant No 2004BS5007.
文摘We perform ab initio calculations on the self-assembled base-functionalized single-walled carbon nanotubes （SWNTs） which exhibit the quasi-1D ‘ladder＇ structure. The optimized configuration in the ab initio calculation is very similar to that obtained from molecular dynamics simulation. We also calculate the electronic structures of the self-assembled base-functionalized SWNTs that exhibit distinct difference from the single-branch base-functionalized SWNT with a localized state lying just below the Fermi level, which may result from the coupling interaction between the bases accompanied by the self-assembly behaviour.
