Graphene on Ni(111): Strong interaction and weak adsorption

被引：241

作者：

Mittendorfer, F. ^{[1
,2
]}

Garhofer, A. ^{[1
,2
]}

Redinger, J. ^{[1
,2
]}

Klimes, J. ^{[3
,4
]}

Harl, J. ^{[5
,6
]}

Kresse, G. ^{[5
,6
]}

机构：

[1] TU Vienna, Inst Appl Phys, A-1040 Vienna, Austria

[2] Ctr Computat Mat Sci, A-1040 Vienna, Austria

[3] UCL, Thomas Young Ctr, London Ctr Nanotechnol, London WC1E 6BT, England

[4] UCL, Dept Chem, London WC1E 6BT, England

[5] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[6] Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 20期

基金：

奥地利科学基金会;

关键词：

METAL-SURFACES;

D O I：

10.1103/PhysRevB.84.201401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The adsorption of graphene on Ni(111) has been investigated on the basis of the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation (RPA). Although we find a significant hybridization between the graphene pi orbitals and Ni d(z)2 states at a binding distance of 2.17 angstrom, the adsorption energy is still in the range of a typical physisorption (67 meV per carbon). An important contribution to the energy is related to a decrease in the exchange energy resulting from the adsorption-induced lower symmetry in the graphene layer. The energetics can be well reproduced using the computationally significantly cheaper van der Waals density functional theory with an appropriately chosen exchange-correlation functional.

引用

页数：4

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