Combined effect of molecular rotational and surface vibrational excitations on the dissociative adsorption dynamics of D-2/Cu(111)

被引：16
作者：
Dino, WA [1 ]
Kasai, H [1 ]
Okiji, A [1 ]
机构：
[1] OSAKA UNIV,DEPT APPL PHYS,SUITA,OSAKA 565,JAPAN
来源：
SURFACE SCIENCE | 1996年 / 363卷 / 1-3期
关键词：
adsorption kinetics; atomistic dynamics; atom-solid interactions; scattering; diffraction; chemisorption; computer simulations; copper; deuterium; hydrogen; low index single crystal surfaces; metallic surfaces; models of surface chemical reactions; models of surface kinetics; molecular dynamics; molecule-solid reactions; molecule-solid scattering and diffraction; physical adsorption; quantum effects; semi-empirical models and model calculations; sticking; surface chemical reaction; tunneling;
D O I：
10.1016/0039-6028(96)00091-X
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：
To study the surface temperature dependence of the dynamics of dissociative adsorption processes (e.g. D-2/Cu(lll)), we invoked the Born-Oppenheimer approximation and did quantum mechanical calculations using the coupled-channel method. Based on physical arguments and our numerical results, we show that in order to explain experimental observations, it Ts necessary to consider the coupling between the rotational degree of freedom of the impinging molecule and the vibrational degree of freedom of the surface.
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页码：52 / 61
页数：10
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