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Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes
作者姓名:宋晨  夏日源  赵明文  刘向东  李继玲  李丽娟  李峰  黄博达
作者单位:[1]School of Physics and Microelectronics, Shandong University, Jinan 250100 [2]Department of Physics, Taishan University, Taian 271021 [3]School of Information Science and Engineering, Shandong University, Jinan 250100
基金项目: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.
摘    要: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.

关 键 词:基函数  单墙碳纳米管  SWNTs  电子结构
收稿时间:2006-02-24
修稿时间:2006-02-24

Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes
SONG Chen,XIA Yue-Yuan,ZHAO Ming-Wen,LIU Xiang-Dong,LI Ji-Ling,LI Li-Juan,LI Feng,HUANG Bo-Da.Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes[J].Chinese Physics Letters,2006,23(8):2210-2212.
Authors:SONG Chen  XIA Yue-Yuan  ZHAO Ming-Wen  LIU Xiang-Dong  LI Ji-Ling  LI Li-Juan  LI Feng  HUANG Bo-Da
Affiliation:1.School of Physics and Microelectronics, Shandong University, Jinan 250100; 2.Department of Physics, Taishan University, Taian 271021;3.School of Information Science and Engineering, Shandong University, Jinan 250100
Abstract:
Keywords:73  22  -f  61  46  +w
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