Transition Metal Surface Passivation Induced Graphene Edge Reconstruction

被引：133

作者：

Gao, Junfeng ^{[1
,2
]}

Zhao, Jijun ^{[1
]}

Ding, Feng ^{[2
]}

机构：

[1] Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China

[2] Hong Kong Polytech Univ, Inst Text & Clothing, Kowloon, Hong Kong, Peoples R China

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 134卷 / 14期

基金：

中国国家自然科学基金;

关键词：

CHEMICAL-VAPOR-DEPOSITION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; FILMS; NANOISLANDS; GROWTH;

D O I：

10.1021/ja2104119

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In vacuum, the bare zigzag (zz) edge of graphene is reconstructed into a line of pentagon-heptagon pairs, while the pristine armchair (ac) edge is retained. Our first-principle explorations of graphene edges on three metal surfaces [Cu(111), Co(111), and Ni(111)] indicate an opposite tendency, that is, the pristine zz edge is energetically favorable and the reconstructed ac edge with dangling C atoms is highly stable on Co(111) and Ni(111) surfaces. Insightful analysis shows that passivation of the graphene edge by metal surfaces is responsible for the dramatic differences. Beyond this, the unique edge configuration has a significant impact on the graphene CVD growth behavior.

引用

页码：6204 / 6209

页数：6

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