• 文献标题:   External Electric Field Modulation of Structural Configurations and Electronic Properties of Gold Dimers on Graphene
  • 文献类型:   Article
  • 作  者:   ZHOU XH, HUANG Y, CHEN XS, LU W
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   9
  • DOI:   10.1021/jp211159g
  • 出版年:   2012

▎ 摘  要

By use of first-principles calculations, we study the effects of the external electric field F on the structural configurations and electronic properties of gold dimers on graphene. The direction of the applied F is perpendicular to the graphene plane, and the downward (upward) direction is defined as a positive (negative) one. It is shown that the adsorption energy increases with increasing F regardless of its direction owing to an enhancement of the charge transfer between the gold dimers and the graphene. The crossover of adsorbed configurations induced by F is predicted. For F >= -0.1 V/angstrom, an optimal vertical gold dimer on graphene is determined, whereas for F < -0.1 V/angstrom, the preferred adsorbed configuration of the gold dimer is parallel to the graphene plane. The physical mechanism behind F control of the adsorption of gold dimers deposited on graphene is also discussed in detail. The present results indicate the key role of F as an effective means in tuning the interactions between gold atoms and graphene.