• 文献标题:   Noble metal chain adsorption on graphene sheet
  • 文献类型:   Article
  • 作  者:   SALEHI H, MOADDELI M, AMIRI P
  • 作者关键词:   graphene, adsorption, noble metal, vanderwaals dispersion force
  • 出版物名称:   SURFACE SCIENCE
  • ISSN:   0039-6028 EI 1879-2758
  • 通讯作者地址:   Shahid Chamran Univ Ahvaz
  • 被引频次:   1
  • DOI:   10.1016/j.susc.2015.12.028
  • 出版年:   2016

▎ 摘  要

Van-der-Waals dispersion force plays a crucial role in physisorption mechanisms. Using,density functional theory, the adsorption of noble metal (Cu, Ag, and Au) chains on graphene sheet was studied within two possible adsorption geometries, the zig-zag and the preferred armchair one. In order to take the portion of non-local correlations into account, we applied both semi-empirical and ab-initio van-der-Waals functionals in our calculations. The interaction leads to a charge transfer at the physisorption interface and makes graphene p-doped. Not only does the Fermi level shifts with respect to the Dirac point, but also a small band gap opening is predicted. Work function calculations confirm the presence of physisorption mechanism at the interface. (C) 2015 Elsevier B.V. All rights reserved.