• 文献标题:   Mechanical properties of fully hydrogenated graphene sheets
  • 文献类型:   Article
  • 作  者:   ANSARI R, MIRNEZHAD M, ROUHI H
  • 作者关键词:   graphane, mechanical propertie, density functional theory
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:   Univ Guilan
  • 被引频次:   21
  • DOI:   10.1016/j.ssc.2014.10.002
  • 出版年:   2015

▎ 摘  要

Graphane is a two-dimensional structure consisting of a flat monolayer graphene sheet fully covered with hydrogen atoms attached to its carbon atoms in an alternating pattern. The unique properties of graphane make it suitable for different applications. In this paper, the mechanical properties of the most stable conformer of graphane, the so-called chair-like, are extensively investigated using density functional theory (DFT) scheme within the framework of the generalized gradient approximation (GGA) and the well-known Perdew-Burke-Emzerhof (PBE) exchange correlation. It is shown that the hydrogenation has significant influences on the mechanical properties of graphene sheet. In particular, it is found that the elastic, bulk and shear moduli and Poisson's ratio of the chair-graphane are significantly smaller than those of graphene. (C) 2014 Elsevier Ltd. All rights reserved.