Density-functional calculations of icosahedral M13 (M = Pt and Au) clusters on graphene sheets and flakes

被引：143

作者：

Okamoto, Y

机构：

[1] CREST, Japan Sci & Technol Agcy, Kawaguchi, Saitama, Japan

[2] NEC Corp Ltd, Fundamental & Environm Res Labs, Tsukuba, Ibaraki 3058501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 420卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.01.007

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：

Density-functional calculations were done to examine the interface between graphene and a Pt-13 or Au-13 cluster. Introducing a carbon vacancy into a graphene sheet enhanced the interaction between graphene and the metal clusters. Five- or seven-member rings introduced into the graphene also increased the stability of the interface. The CO and H chemisorption energies on the metal clusters on graphene were calculated to clarify support-dependent reactivity. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：382 / 386

页数：5

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