Effects of surface corrugation on the molecular rotational dependence of H2 dissociative adsorption dynamics on Cu(100)

被引：13

作者：

Miura, Y

Kasai, H

Diña, WG

Okiji, A

机构：

[1] Osaka Univ, Dept Appl Phys, Suita, Osaka 5650871, Japan

[2] Wakayama Natl Coll Technol, Wakayama 6440023, Japan

来源：

APPLIED SURFACE SCIENCE | 2001年 / 169卷

基金：

日本学术振兴会;

关键词：

models of surface chemical reactions; molecular dynamics; molecular rotation; surface corrugation; copper; hydrogen;

D O I：

10.1016/S0169-4332(00)00639-5

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：

We investigate and discuss how surface corrugation affects the molecular rotational dependence of H-2 dissociative adsorption dynamics on Cu(100) by performing six-dimensional (6D) quantum dynamics calculations. We calculate the dissociative adsorption probability as a function of the initial rotational state J and the normal energy E-norm of incident molecules,and compare with the dissociative adsorption results obtained by four-dimensional (4D) quantum dynamics calculations where the surface is treated as flat. In our calculation, for the case of normal incidence, the increase in dissociative adsorption probability with increasing E-norm and the non-monotonic behavior of dissociative adsorption probability with respect to J are suppressed on a corrugated surface as compared to that on a flat surface. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：30 / 35

页数：6

共 15 条

[1] NUMERICALLY STABLE SOLUTION OF COUPLED-CHANNEL EQUATIONS - THE LOCAL TRANSMISSION MATRIX [J].