Chemical origin of a graphene moire overlayer on Ru(0001)

被引：229

作者：

Wang, B. ^{[1
]}

Bocquet, M. -L. ^{[1
,2
]}

Marchini, S. ^{[2
]}

Guenther, S. ^{[2
]}

Wintterlin, J. ^{[2
,3
]}

机构：

[1] Univ Lyon, Ecole Normale Super Lyon, Chim Lab, CNRS, F-69007 Lyon, France

[2] Univ Munich, Dept Chem & Biochem, D-80539 Munich, Germany

[3] Ctr nanosci CeNS, D-81377 Munich, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 24期

关键词：

D O I：

10.1039/b801785a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Epitaxial graphene on Ru(0001) was studied by means of large-scale density functional theory (DFT) calculations. The results agree well with scanning tunneling microscopy experiments. In contrast to the current understanding, we show that the measured corrugation originates mainly from a geometric buckling of the graphene sheet, induced by alternating weak and strong chemical interactions with the Ru support. In the strong contact regions, charge transfer is evidenced and the opening of a considerable band gap in the graphene is found.

引用

页码：3530 / 3534

页数：5

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