• 文献标题:   Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
  • 文献类型:   Article
  • 作  者:   VAN LIER G, VAN ALSENOY C, VAN DOREN V, GEERLINGS P
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614
  • 通讯作者地址:   Free Univ Brussels
  • 被引频次:   336
  • DOI:   10.1016/S0009-2614(00)00764-8
  • 出版年:   2000

▎ 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.