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dc.contributor.authorLu, X
dc.contributor.author吕鑫
dc.contributor.authorXu, X
dc.contributor.author徐昕
dc.contributor.authorWang, NQ
dc.contributor.author王南钦
dc.contributor.authorLiao, MS
dc.contributor.author廖孟生
dc.contributor.authorZhang, QN
dc.contributor.author张乾二
dc.date.accessioned2012-08-16T02:19:11Z
dc.date.available2012-08-16T02:19:11Z
dc.date.issued1997
dc.identifier.citationACTA PHYSICO-CHIMICA SINICA,1997,13(11):1005-1009zh_CN
dc.identifier.issn1000-6818
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13502
dc.description.abstractThe Chemisorption of CO on the Zn(II) and Cu(I) sites presenting on the Cu/ZnO(0001) surface has been studied with DFT method and HF method, While HF calculations underestimate the M-CO bonding, and give a wrong order of the M-CO(M=Zn(II), Cu(I)) bond strength MP2 and DFT calculations give a rather realistic description for the chemisorption systems, Our theoretical prediction of IR spectroscopy of the CO/Cu/ZnO system is in good accordance with the experimental outcome.zh_CN
dc.language.isozhzh_CN
dc.publisherPEKING UNIV PRESSzh_CN
dc.subjectChemisorptionzh_CN
dc.subjectCu/ZnOzh_CN
dc.subjectCOzh_CN
dc.subjectCluster modellingzh_CN
dc.subjectDFTzh_CN
dc.subjectAb initiozh_CN
dc.titleCluster Modelling of CO Chemisorption on Cu/ZnOzh_CN
dc.typeArticlezh_CN


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