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dc.contributor.author傅钢
dc.contributor.author夏文生
dc.contributor.author万惠霖
dc.contributor.author张乾二
dc.date.accessioned2016-07-01T08:08:13Z
dc.date.available2016-07-01T08:08:13Z
dc.date.issued1999
dc.identifier.citation高等学校化学学报,1999,(3):113-117
dc.identifier.issn0251-0790
dc.identifier.otherGDXH903.027
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/125451
dc.description.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
dc.description.abstractOn 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.
dc.description.sponsorship国家自然科学基金
dc.language.isozh_CN
dc.subjectMonteCarlo算法
dc.subject键级守恒-Morse势
dc.subject平躺式吸附
dc.subjectMonte Carlo arithmetic
dc.subjectBond order conservationMorse potential(BOCMP)
dc.subjectParallel adsorption
dc.titleMonteCarlo法模拟CO在Fe(100)表面的升温脱附
dc.title.alternativeMonte Carlo Simulation of CO Desorption from Fe(100)
dc.typeArticle


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