• 文献标题:   Strain effects on basal-plane hydrogenation of graphene: A first-principles study
  • 文献类型:   Article
  • 作  者:   XUE K, XU ZP
  • 作者关键词:   ab initio calculation, binding energy, electronic structure, graphene, hydrogenation
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951 EI 1077-3118
  • 通讯作者地址:   MIT
  • 被引频次:   43
  • DOI:   10.1063/1.3298552
  • 出版年:   2010

▎ 摘  要

In this letter we discuss basal-plane hydrogenation of graphene, in the extent of intercoupling between strain and electronic structure. Our first-principles calculations reveal that the atomic structures, binding energies, mechanical and electronic properties of graphene are significantly modified by applying strain. At a biaxial strain of 10%, binding energies of hydrogen on graphene can be improved by 53.89% and 23.56% in the symmetric and antisymmetric phase. In symmetric phase, carbon-hydrogen binding is unstable in compression. In antisymmetric phase, binding of hydrogen atoms reduces the sp(2) characteristic of graphene, which is partially recovered at finite tensile strain.