MonteCarlo法模拟CO在Fe(100)表面的升温脱附

Abstract

以类桥位的模型为基础，采用MOnTECArlO算法，结合键级守恒-MOrSE势方法（bOC-MP），模拟了CO在fE（100）表面上平躺式吸附，考虑了金属与吸附质（M—A）、吸附质与吸附质（A—A）之间的相互作用，以研究小分子在金属表面上的TPd谱图，分析了CO的解离过程和脱附过程对TPd谱图的影响，结果表明，理论模拟与实验相符

On the basis of bridgelike model, temperatureprogrammed desorption(TPD) spectrum for CO parallel adsorption on Fe(100) surfaces is simulated by Monte Carlo method, which is combined with bondorder conservationMorse potential(BOCMP) approach.The surface reaction process and metaladsorbate(MA) and adsorbateadsorbate(AA) interactions were considered in this simulation.The results are agreement with those observed experimentally.In addition, the effect of CO dissociation and desorption on TPD spectra is also discussed.