Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene

被引：434

作者：

Van Lier, G

Van Alsenoy, C

Van Doren, V

Geerlings, P

机构：

[1] Free Univ Brussels, Einheid Algemene Chem, B-1050 Brussels, Belgium

[2] Univ Antwerp, Dept Chem, B-2610 Antwerp, Belgium

[3] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00764-8

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：

The first all-electron ab initio study of Young's modulus and Poisson ratio for a number of closed single-walled nanotubes is presented. At the Hartree-Fock 6-31G* level, the results obtained compare well with experimental as well as previous theoretical studies, predicting a Young's modulus higher than 1 TPa. The calculated Young's modulus for a graphene layer is found to be smaller than for its (5,5)-nanotube counterpart. (C) 2000 Published by Elsevier Science B.V.

引用

页码：181 / 185

页数：5

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