Dimerization of C60 molecules within the single-walled carbon nanotube

被引：8

作者：

Cui, FQ ^{[1
]}

Luo, CF

Dong, JM

机构：

[1] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

[2] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China

来源：

PHYSICS LETTERS A | 2004年 / 327卷 / 01期

基金：

中国国家自然科学基金;

关键词：

dimerization; nanotube peapod; molecular dynamics;

D O I：

10.1016/j.physleta.2004.04.028

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The total potential energy of the C-60 chains within the single walled carbon nanotubes (SWNTs) has been calculated by employing the van der Waals potential and tight binding molecular dynamics. The obtained results show that, under some conditions, the C-60 molecules can be dimerized within (9, 9) tube, (16, 0) tube or some other tubes of larger diameters. The dimerization structure is shown to be more stable than the equally separated C-60 structure. It is also found that the dimerization of C-60 molecules depends on the space between the nanotube and the encapsulated C(60)s, rather than on the nanotube chirality. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：55 / 60

页数：6

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