Polymerization of Silicon-Doped Heterofullerenes: an Ab Initio Study
LI Ji-Ling1, XIA Yue-Yuan1, ZHAO Ming-Wen1, LIU Xiang-Dong1, SONG Chen1, LI Li-Juan1, LI Feng2, HUANG Bo-Da3
1School of Physics and Microelectronics, Shandong University, Jinan 2501002Department of Physics, Taishan University, Tai'an 2710213School of Information Science and Engineering, Shandong University, Jinan 250100
Polymerization of Silicon-Doped Heterofullerenes: an Ab Initio Study
LI Ji-Ling1;XIA Yue-Yuan1;ZHAO Ming-Wen1;LIU Xiang-Dong1;SONG Chen1;LI Li-Juan1;LI Feng2;HUANG Bo-Da3
1School of Physics and Microelectronics, Shandong University, Jinan 2501002Department of Physics, Taishan University, Tai'an 2710213School of Information Science and Engineering, Shandong University, Jinan 250100
摘要We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C50Si10 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.
Abstract：We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C50Si10 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.
LI Ji-Ling;XIA Yue-Yuan;ZHAO Ming-Wen;LIU Xiang-Dong;SONG Chen;LI Li-Juan;LI Feng;HUANG Bo-Da. Polymerization of Silicon-Doped Heterofullerenes: an Ab Initio Study[J]. 中国物理快报, 2008, 25(1): 246-249.
LI Ji-Ling, XIA Yue-Yuan, ZHAO Ming-Wen, LIU Xiang-Dong, SONG Chen, LI Li-Juan, LI Feng, HUANG Bo-Da. Polymerization of Silicon-Doped Heterofullerenes: an Ab Initio Study. Chin. Phys. Lett., 2008, 25(1): 246-249.
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2008, Vol. 25 
