MOLECULAR-DYNAMICS SIMULATIONS OF DESORPTION

被引：5
|
作者：
JANSEN, APJ
机构：
[1] Laboratory for Inorganic Chemistry and Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven
来源：
SURFACE SCIENCE | 1992年 / 272卷 / 1-3期
关键词：
D O I：
10.1016/0039-6028(92)91438-H
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：
Results of classical molecular dynamics simulations at low temperature of the desorption of Xe atoms from various transition metal surfaces are presented. We use the generalized-Langevin-equation formalism and the compensating Hamiltonian method. The desorption rate constant is calculated with variational transition state theory. The effect of corrugation (Xe/Pd(100)), coverage dependence (Xe/Pt(111)), and the effect of steps (Xe/Pt(112)) are studied. A comparison with temperature-programmed desorption spectra enables us to estimate the effect of the substrate on the Xe-Xe potential, and the changes in the Xe-Pt potential at steps.
引用
收藏
页码：193 / 197
页数：5
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