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
收藏
页码：1276 / 1279
页数：4
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