• 文献标题:   Density-functional calculations of icosahedral M-13 (M = Pt and Au) clusters on graphene sheets and flakes
  • 文献类型:   Article
  • 作  者:   OKAMOTO Y
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614
  • 通讯作者地址:   NEC Corp Ltd
  • 被引频次:   121
  • DOI:   10.1016/j.cplett.2006.01.007
  • 出版年:   2006

▎ 摘  要

Density-functional calculations were done to examine the interface between graphene and a Pt-13 or Au-13 cluster. Introducing a carbon vacancy into a graphene sheet enhanced the interaction between graphene and the metal clusters. Five- or seven-member rings introduced into the graphene also increased the stability of the interface. The CO and H chemisorption energies on the metal clusters on graphene were calculated to clarify support-dependent reactivity. (c) 2006 Elsevier B.V. All rights reserved.