AunPtn clusters adsorbed on graphene studied by first-principles calculations

被引：66

作者：

Akturk, Olcay Uzengi ^{[1
]}

Tomak, Mehmet ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 08期

关键词：

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;

D O I：

10.1103/PhysRevB.80.085417

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：6

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