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dc.contributor.authorHong Jia-Sui
dc.contributor.author洪家岁
dc.contributor.authorWang Xian
dc.contributor.author王娴
dc.contributor.authorTan Kai
dc.contributor.author谭凯
dc.contributor.authorLin Meng-Hai
dc.contributor.author林梦海
dc.contributor.authorZhang Qian-Er
dc.contributor.author张乾二
dc.date.accessioned2011-08-25T14:00:56Z
dc.date.available2011-08-25T14:00:56Z
dc.date.issued2006
dc.identifier.citationACTA CHIMICA SINICA,2006,46(10):1063-1067zh_CN
dc.identifier.issn0567-7351
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/10674
dc.description.abstractEquilibrium geometries and electronic properties of transition metal clusters (Mn-5, Mn-6) have been investigated by means of the relativistic density functional approach. Present results show that these clusters exhibit rich structural varieties on the potential energy surfaces, while the spin polarization at each site and the corresponding magnetic moments are highly sensitive to structures. For Mn-5 cluster, the most stable structure is trigonal bipyramid with spin magnetism of 3 mu(B), and Mn-6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16 mu(B). The more stable isomers of Mn-5 and Mn-6 correspond to different orientations of the atomic spins resulting from the interatomic exchange coupling.zh_CN
dc.language.isozhzh_CN
dc.publisherSCIENCE CHINA PRESSzh_CN
dc.subjecttransition metal clusterzh_CN
dc.subjectmetal bondzh_CN
dc.subjectmanganesezh_CN
dc.titleGeometric structures and magnetic analysis of manganese clusters Mn-5 and Mn-6zh_CN
dc.typeArticlezh_CN


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