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dc.contributor.authorZHU, Chun
dc.contributor.authorLI, Chun-Sen
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.accessioned2011-11-04T13:46:48Z
dc.date.available2011-11-04T13:46:48Z
dc.date.issued2005
dc.identifier.citationACTA CHIMICA SINICA,2005,63(19):1807-1812zh_CN
dc.identifier.issn0567-7351
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11118
dc.description.abstractThe cluster TixNy (x <= 3, y <= 2) has been calculated by density functional theory (B3LYP) with effective core potential basis set. The results show that the spin multiplicity of the system was determined by Ti atoms of Ti2N. The negative charge of N was increased with its number of coordinate in Ti3N, and every Ti atom afforded about 0.3 charge to the N atom. From the analysis of Ti2N2, the more the bonds are formed, the more stable the system is. The bond of N-N was weakened with increase of the number of the bonds of Ti-N.zh_CN
dc.language.isozhzh_CN
dc.publisherSCIENCE PRESSzh_CN
dc.subjectTixNyzh_CN
dc.subjectclusterzh_CN
dc.subjectquantum chemical calculationzh_CN
dc.titleDensity functional theory study of the clusters: TixNyzh_CN
dc.typeArticlezh_CN


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