AunPtn clusters adsorbed on graphene studied by first-principles calculations

Akturk O. U., TOMAK M.

PHYSICAL REVIEW B, vol.80, no.8, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 80 Issue: 8
  • Publication Date: 2009
  • Doi Number: 10.1103/physrevb.80.085417
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: adsorption, band structure, charge exchange, density functional theory, gold alloys, graphene, magnetisation, metal clusters, platinum alloys, BERRYS PHASE, CARBON, GRAPHITE, ADSORPTION, SHEETS, GAS, H-2, AU
  • Middle East Technical University Affiliated: Yes

Abstract

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.