%0 Journal Article
%T Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes
%A SONG Chen
%A XIA Yue-Yuan
%A ZHAO Ming-Wen
%A LIU Xiang-Dong
%A LI Ji-Ling
%A LI Li-Juan
%A LI Feng
%A HUANG Bo-Da
%A <br>宋晨
%A 夏日源
%A 赵明文
%A 刘向东
%A 李继玲
%A 李丽娟
%A 李峰
%A 黄博达
%J 中国物理快报
%D 2006
%I 
%X 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.
%K 73
%K 22
%K -f
%K 61
%K 46
%K +w<br>基函数
%K 单墙碳纳米管
%K SWNTs
%K 电子结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=EDD13B39FE644ADFA2CC05F080E2FB2B&yid=37904DC365DD7266&vid=EA389574707BDED3&iid=5D311CA918CA9A03&sid=99084460339D7391&eid=A3E26DBFF210DD2D&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=25