Ab initio study on the carbon nanotube with various degrees of functionalization

被引：25

作者：

Cho, E

Kim, H

Kim, C

Han, S

机构：

[1] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea

[2] Ewha Womans Univ, Div Nanosci, Seoul 120750, South Korea

[3] Korea Res Inst Stand & Sci, Taejon 305600, South Korea

[4] Samsung SDI, R&D Ctr, CAE Team, Yongin 449902, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 419卷 / 1-3期

基金：

新加坡国家研究基金会;

关键词：

D O I：

10.1016/j.cplett.2005.11.064

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present our ab initio results on carbon nanotubes functionalized with dichlorocarbene (CCl2). We find that the electronic properties of carbon nanotubes are significantly modified depending on the site of [2 + 1] cycloaddition. The random addition of dichlorocarbene is found to reduce the band gap of semiconducting nanotubes while those of metallic nanotubes are increased. This is related to the quasi-bound states within the energy gap originated from dichlorocarbene, which are revealed at the large supercell calculation. (c) 2005 Elsevier B.V. All rights reserved.

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收藏

页码：134 / 138

页数：5

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