Kinetic Monte Carlo simulation scheme for studying desorption processes

被引：28

作者：

Lehner, B ^{[1
]}

Hohage, M ^{[1
]}

Zeppenfeld, P ^{[1
]}

机构：

[1] Johannes Kepler Univ Linz, Inst Phys Expt, A-4040 Linz, Austria

来源：

SURFACE SCIENCE | 2000年 / 454卷 / 01期

基金：

奥地利科学基金会;

关键词：

computer simulations; models of surface kinetics; Monte Carlo simulations; thermal desorption; thermal desorption spectroscopy;

D O I：

10.1016/S0039-6028(00)00245-4

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 introduce a discrete event kinetic Monte Carlo (KMC) simulation program that is capable of reproducing thermal desorption data. The KMC program is suitable for the analysis of both, desorption in 2D quasi-equilibrium and desorption influenced by kinetic effects. Whereas the KMC simulation exhibits a clear advantage over approaches using rate equations regarding kinetic influences, the well-known quasi-equilibrium desorption provides a crucial test for the KMC simulation. Under the appropriate circumstances, the KMC simulation is, indeed, in full agreement with the quasi-equilibrium analysis based on the Polanyi-Wigner equation. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：251 / 255

页数：5

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