AunPtn clusters adsorbed on graphene studied by first-principles calculations

Date

2009-08-01

Author

Akturk, Olcay Uzengi
Tomak, Mehmet

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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.

Subject Keywords

Adsorption, Band structure, Charge exchange, Density functional theory, Gold alloys, Graphene, Magnetisation, Metal clusters, Platinum alloys

URI

https://hdl.handle.net/11511/32991

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.80.085417

Collections

Department of Physics, Article

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Citation Formats

O. U. Akturk and M. Tomak, “AunPtn clusters adsorbed on graphene studied by first-principles calculations,” PHYSICAL REVIEW B, pp. 0–0, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32991.