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

Authors
Van Lier, G Van Alsenoy, C Van Doren, V Geerlings, P
Citation
G. Van Lier et al., Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene, CHEM P LETT, 326(1-2), 2000, pp. 181-185
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
326
Issue
1-2
Year of publication
2000
Pages
181 - 185
Database
ISI
SICI code
0009-2614(20000811)326:1-2<181:AISOTE>2.0.ZU;2-R
Abstract
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 Hartre e-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.