DYNAMICS OF DISSOCIATIVE CHEMISORPTION - CL2/SI(111)-(2X1)

被引：55

作者：

DEVITA, A

STICH, I

GILLAN, MJ

PAYNE, MC

CLARKE, LJ

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND

[2] UNIV EDINBURGH,EDINBURGH PARALLEL COMP CTR,EDINBURGH EH9 3JZ,MIDLOTHIAN,SCOTLAND

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.71.1276

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report the first simulation of a surface chemical reaction performed with the ab initio molecular dynamics approach. A set of trajectories with different initial conditions has been generated for single Cl2 molecules impinging on the Si(111)-2 x 1 surface with incident translational energy of 1 eV. We observe a high probability of dissociation, triggered by active sites on the pi-bonded chains, and accompanied by a large surface response and local rehybridization effects.

引用

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页码：1276 / 1279

页数：4

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