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
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
收藏
页码:251 / 255
页数:5
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