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dc.contributor.authorXian Wang
dc.contributor.authorZexing Cao
dc.contributor.author曹泽星
dc.contributor.authorXin Lu
dc.contributor.author吕鑫
dc.contributor.authorMenghai Lin
dc.contributor.author林梦海
dc.contributor.authorZhangQianer
dc.contributor.author张乾二
dc.date.accessioned2011-11-09T14:47:17Z
dc.date.available2011-11-09T14:47:17Z
dc.date.issued2005-08
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS,2005,123(6):064315zh_CN
dc.identifier.issn0021-9606
dc.identifier.urihttp://dx.doi.org/doi:10.1063/1.1999634
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11151
dc.description.abstractEquilibrium geometries and electronic properties of binary transition-metal clusters, (NbCo)(n) (n <= 5), have been investigated by means of the relativistic density-functional approach. The metal-metal bonding and stability aspects of these clusters have been analyzed on the basis of calculations. Present results show that these clusters exhibit rich structural varieties on the potential-energy surfaces. The most stable structures have a compact conformation in relatively high symmetry, in which the Nb atoms prefer to form an inner core and Co atoms are capped to the facets of the core. Such building features in clustering of the Nb/Co system are related to the order of bond strength: Nb-Nb>Nb-Co>Co-Co. As the binary cluster size increases, the Nb-Co bond may become stronger than the Nb-Nb bond in the inner niobium core, which results in a remarkable increment of the Nb-Nb bond length. Amongst these binary transition-metal clusters, the singlet (NbCo)(4) in T-d symmetry has a striking high stability due to the presence of the spherical aromaticity and electronic shell closure. The size dependence of the bond length and stability of the cluster has been explored. (C) 2005 American Institute of Physics.zh_CN
dc.language.isoenzh_CN
dc.publisherAMER INST PHYSICSzh_CN
dc.titleStructure and stability of binary transition-metal clusters (NbCo)(n) (n <= 5): A relativistic density-functional studyzh_CN
dc.typeArticlezh_CN


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