文献类型：期刊文献

中文题名：Appearance of metallic features in small tungsten clusters

英文题名：Appearance of metallic features in small tungsten clusters

作者：Lei Xue-Ling[1];Wang Xian-Ming[1];Zhu Heng-Jiang[1];Luo You-Hua[2]

机构：[1]Xinjiang Normal Univ, Sch Math Phys & Informat Sci, Urumqi 830054, Peoples R China;[2]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2009

卷号：18

期号：6

起止页码：2264

中文期刊名：Chinese Physics B

外文期刊名：CHINESE PHYSICS B

收录：CSTPCD;;Scopus;WOS:【SCI-EXPANDED(收录号:WOS:000266577300026)】；CSCD:【CSCD2011_2012】；

基金：Project supported by the Excellent Young Teachers' Foundation of Xinjiang Normal University (Grant No XJNU0730) and the Prior Developing Subject' Foundation of Xinjiang Normal University.

语种：英文

中文关键词：Wn clusters;density functional theory;lowest-energy structures;metallic features

外文关键词：W-n clusters; density functional theory; lowest-energy structures; metallic features

摘要：The structures and properties of Wn （n = 2-14） clusters were studied by using the density functional theory （DFT） at LSDA level. The most stable structures of Wn （n = 2-14） clusters with global minimum were determined. The average binding energy （Eb）, the first and second difference of total energy （△E, △2E）, the vertical detachment energy （VDE）, and the HOMO-LUMO gap versus the size were also discussed. The abrupt decrease of VDE and HOMO-LUMO gap at size n = 8 and 10 implied that tungsten clusters of W8 and W10 appeared to have metallic features. These changes were also accompanied by the delocalization of electron charge density and the strong hybridization between 5d and 6s orbits in W8 and W10 clusters. Our results are in good agreement with the available experimental data.
The structures and properties of W-n (n = 2-14) clusters were studied by using the density functional theory (DFT) at LSDA level. The most stable structures of W. (n = 2-14) clusters with global minimum were determined. The average binding energy (E-b), the first and second difference of total energy (Delta E, Delta(2) E), the vertical detachment energy (VDE), and the HOMO-LUMO gap versus the size were also discussed. The abrupt decrease of VDE and HOMO-LUMO gap at size n = 8 and 10 implied that tungsten clusters of W-8 and W-10 appeared to have metallic features. These changes were also accompanied by the delocalization of electron charge density and the strong hybridization between 5d and 6s orbits in W-8 and W-10 clusters. Our results are in good agreement with the available experimental data.