期刊
PHYSICAL REVIEW B
卷 80, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.085417
关键词
adsorption; band structure; charge exchange; density functional theory; gold alloys; graphene; magnetisation; metal clusters; platinum alloys
资金
- METU Graduate School of Natural and Applied Sciences [BAP-2006-07.02-00-01]
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.
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