Structural and energetic features of single-walled carbon nanotube junctions:: a theoretical ab initio study

被引：21

作者：

Garau, C ^{[1
]}

Frontera, A ^{[1
]}

Quiñonero, D ^{[1
]}

Costa, A ^{[1
]}

Ballester, P ^{[1
]}

Deyà, PM ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Chem, Palma de Mallorca 07122, Spain

来源：

CHEMICAL PHYSICS | 2004年 / 303卷 / 03期

关键词：

carbon nanotubes; ab initio calculations; nanotube junctions; homodesmotic reactions;

D O I：

10.1016/j.chemphys.2004.06.022

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：

Theoretical investigations on single-walled carbon nanotubes (SWCNT) have been carried out using ab initio calculations at the HF/4-31G and B3LYP/3-21G//HF/3-21G levels of theory. Several junctions between different size nanotubes have been constructed with the insertion of pentagon-heptagon pairs into the perfect hexagonal lattice. The structural and energetic characteristics of the junctions are reported. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：265 / 270

页数：6

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