Theoretical study on non-covalent functionalization of armchair carbon nanotube by tetrathiafulvalene molecule

被引：24

作者：

Sa, Niya ^{[1
]}

Wang, Guo ^{[1
]}

Yin, Bing ^{[1
]}

Huang, Yuanhe ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2008年 / 40卷 / 07期

关键词：

carbon nanotubes; TTF; electronic properties; mobility;

D O I：

10.1016/j.physe.2007.10.039

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The tetrathiafulvalene (TTF) functionalized armchair single-walled carbon nanotube (SWCNT) is investigated using self-consistentfield crystal orbital calculations based on the density functional theory. The studies focus on the structure and electronic properties upon the functionalization of the SWCNT by TTF molecule. Our calculations show that the external absorption of TTF is less stable than the encapsulated ones. It is found that the metallic character of the SWCNT remains for all the models are considered here. Additionally, we also calculated the charge carrier mobility for the one-dimensional (1D) TTF@SWCNT chain with deformational potential approach. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：2396 / 2399

页数：4

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