Polymerization of Silicon-Doped Heterofullerenes： an Ab Initio Study  

作　　者：李继玲 夏曰源 赵明文 刘向东 宋晨 李丽娟 李峰 黄博达 

机构地区：[1]School of Physics and Microelectronics, Shandong University, Jinan 250100 [2]Department of Physics, Taishan University, Tai'an 271021 [3]School of Information Science and Engineering, Shandong University, Jinan 250100

出　　处：《Chinese Physics Letters》2008年第1期246-249,共4页中国物理快报（英文版）

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.

摘　　要：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.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.

关 键 词：CARBON NANOTUBES C-60 FILM PSEUDOPOTENTIALS 

分 类 号：TN304[电子电信—物理电子学]