Bridge structure for the graphene/Ni(111) system: A first principles study

被引：162

作者：

Fuentes-Cabrera, Miguel ^{[1
]}

Baskes, M. I. ^{[4
]}

Melechko, Anatoli V. ^{[1
,2
]}

Simpson, Michael L. ^{[1
,2
,3
]}

机构：

[1] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci & Comp Sci, Div Math, Oak Ridge, TN 37831 USA

[2] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[3] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

[4] Los Alamos Natl Lab, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.77.035405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure of graphene on Ni(111) is studied with density functional theory (DFT). Six different structures, i.e., top-fcc, top-hcp, hcp-fcc, bridge-top, bridge-fcc, and bridge-hcp, were investigated. Bridge-top, bridge-fcc, and bridge-hcp are studied here. Top-fcc and hcp-fcc have been considered before, experimentally and theoretically, and regarded as energetically stable structures. The calculations employed the local density approximation (LDA) and the Perdew, Burke, and Ernzerhof (PBE) generalized-gradient approximation to DFT. The results showed that with PBE, none of the structures is stable at the experimentally relevant temperatures; with LDA, only bridge-top and top-fcc are stable. These findings suggest that it will be worthwhile to carry on new experimental studies to revisit the structural determination of the graphene/Ni(111) system, with special emphasis on testing whether bridge-top could exist by itself or coexist with other structures.

引用

页数：5

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