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dc.contributor.authorTAN, Kai
dc.contributor.author谭凯
dc.contributor.authorLIN, Meng-Hai
dc.contributor.author林梦海
dc.contributor.authorWANG, Nan-Qing
dc.contributor.author王南钦
dc.contributor.authorZHANG, Qian-Er
dc.contributor.author张乾二
dc.date.accessioned2011-12-02T03:02:48Z
dc.date.available2011-12-02T03:02:48Z
dc.date.issued2005
dc.identifier.citationACTA CHIMICA SINICA,2005,63(10:23-26zh_CN
dc.identifier.issn0567-7351
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11281
dc.description.abstractDensity functional method (DFT) has been combined with global minimum techniques into hybrid schemes: The equilibrium geometries and electronic properties of little cluster Nb-n (n=2similar to6) clusters were determined via DFT computations. The potential function was constructed with parameters fitted to calculated results, and a global minimum "basin-hopping" algorithm was used to obtain minimum-energy structures of Nb clusters for n=7similar to20. The results are in good agreement with experiments and other calculations.zh_CN
dc.language.isozhzh_CN
dc.publisherSCIENCE CHINA PRESSzh_CN
dc.subjectclusterzh_CN
dc.subjectDFTzh_CN
dc.subjectpotential energy functionzh_CN
dc.subjectglobal optimizationzh_CN
dc.titleNiobium cluster structural stability and energetic: calculations and simulationszh_CN
dc.typeArticlezh_CN


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