Comparative van der Waals density-functional study of graphene on metal surfaces

被引：287

作者：

Hamada, Ikutaro ^{[1
]}

Otani, Minoru ^{[2
,3
]}

机构：

[1] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan

[3] Japan Sci & Technol Agcy, CREST, Chiyoda Ku, Tokyo 1020075, Japan

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 15期

基金：

日本学术振兴会;

关键词：

GRAPHITE;

D O I：

10.1103/PhysRevB.82.153412

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a comparative van der Waals density-functional (vdW-DF) study of graphene adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW-DF (vdW-DF2) of Lee et al. [Phys. Rev. B 82, 081101 (R) (2010)] and the exchange functional (C09) developed by Cooper [Phys. Rev. B 81, 161104(R) (2010)]. We show that the use of the vdW-DF2 correlation together with the C09 exchange yields the most satisfactory results: Adsorption geometries of graphene are in good agreement with available experiment data, and the electronic structure of graphene varies depending on the nature of the substrate. Band-gap opening at the K point observed on the Ni (111) surface is reproduced reasonably well.

引用

页数：4

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