Hot-atom O2 dissociation and oxide nucleation on Al(111) -: art. no. 176104

被引：73

作者：

Ciacchi, LC ^{[1
]}

Payne, MC ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 17期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevLett.92.176104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We propose an atomistic model for the nucleation of aluminum oxide on the Al(111) surface derived from first principles molecular dynamics simulations. The process begins with the dissociative adsorption of O-2 molecules on the metal surface, which occurs via a "hot-atom" mechanism driven by the partial filling of the sigma* antibonding molecular orbital of O-2. During the subsequent hyperthermal motion, O atoms can be spontaneously incorporated underneath the topmost Al surface layer, initiating the nucleation of the oxide far below the saturation coverage of one (1x1) O adlayer.

引用

页码：176104 / 1

页数：4

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