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dc.contributor.authorWANG Xian
dc.contributor.author王娴
dc.contributor.authorLIN Meng-Hai
dc.contributor.author林梦海
dc.contributor.authorTAN Kai
dc.contributor.author谭凯
dc.contributor.authorWANG Fan
dc.contributor.author王繁
dc.contributor.authorZHANG Qian-Er
dc.contributor.author张乾二
dc.date.accessioned2011-11-09T14:43:18Z
dc.date.available2011-11-09T14:43:18Z
dc.date.issued2005
dc.identifier.citationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2005,26(8):1497-1501zh_CN
dc.identifier.issn0251-0790
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11150
dc.description.abstractThe polyhedral molecular orbital method was applied to several nioblum clusters, and a model of standard trigonometric integral was used in order to simplify the calculation of group overlap integrals. Furthermore, the results were checked by the density functional theory. The comparisons show that the polyhedral molecular orbital theory is a more efficient way for studying the bond characters of polyhedral compounds, especially transition metal clusters, than the traditional calculation methods. For example, this method predicts that the sizes of niobium clusters possess low magnetic moments as ground states, and the electronic structures of Nb-4 and [Nb6Cl12](+4). Although the geometry structures of Nb-4 and Nb-6 are transformed resulting from the Jahn-Teller effects and electronic-correlated effects, the theoretical prediction also show the trend of transformation.zh_CN
dc.language.isozhzh_CN
dc.publisherHIGHER EDUCATION PRESSzh_CN
dc.subjectniobium clusterzh_CN
dc.subjectelectronic structurezh_CN
dc.subjectpolyhedral molecular orbital methodzh_CN
dc.subjectstandard trigonometric integralzh_CN
dc.titlePolyhedral molecular orbital theory to niobium clusters and metal complexzh_CN
dc.typeArticlezh_CN


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