• 文献标题:   AunPtn clusters adsorbed on graphene studied by first-principles calculations
  • 文献类型:   Article
  • 作  者:   AKTURK OU, TOMAK M
  • 作者关键词:   adsorption, band structure, charge exchange, density functional theory, gold alloy, graphene, magnetisation, metal cluster, platinum alloy
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Middle E Tech Univ
  • 被引频次:   64
  • DOI:   10.1103/PhysRevB.80.085417
  • 出版年:   2009

▎ 摘  要

In this work, we present the adsorption of AunPtn clusters on graphene surface by using the density-functional theory within localized density approximation (LDA), and generalized gradient approximation (GGA). We calculate the adsorption energy, geometries, band structure, charge differences, and magnetization up to n=3. We observe that graphene can be metallic or semiconducting depending on number of Au and Pt atoms in the cluster and the charge transfer between cluster and the graphene. LDA and GGA results are given and compared for all cases. We find that Au3Pt3 and AuPt graphene can have half metallic properties within GGA.