Double H atom adsorption on a cluster model of a graphite surface

被引：69

作者：

Rougeau, N.

Teillet-Billy, D.

Sidis, V.

机构：

[1] Univ Paris Sud 11, Lab Collis Atom & Mol, F-91405 Orsay, France

[2] CNRS, UMR 8625, Federat Lumiere Mat, FR 2764, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 431卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.09.069

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：

Using DFT calculations, we investigate how the prior chemisorption of an H atom on graphite influences the adsorption properties of a second H atom at neighboring sites of the same carbon ring of the surface. We emphasize a few features concerning site effects on the energy and geometry of chemisorption of the two H atoms as well as on the puckering of the surface. The study of the behavior of the potential energy surface along or near the minimum energy path shows for the first time that the second H atom chemisorption at the para site is barrier-less. (c) 2006 Elsevier B.V. All rights reserved.

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收藏

页码：135 / 138

页数：4

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