Appearance of metallic features in small tungsten clusters
Lei Xue-Ling(雷雪玲)a), Wang Xian-Ming(王先明)a), Zhu Heng-Jiang(祝恒江)a)†, and Luo You-Hua(罗有华)b)
aSchool of Maths-Physics and Information Sciences, Xinjiang Normal University, Urumqi 830054, China; bDepartment of Physics, East China University of Science and Technology, Shanghai 200237, China
Abstract 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 $W_{n}$ ($n=2$--14) clusters with global minimum were determined. The average binding energy ($E_{b})$, the first and second difference of total energy (${\it\Delta} E$, ${\it\Delta}_{2}E)$, 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.
Received: 01 August 2008
Revised: 17 November 2008
Accepted manuscript online:
PACS:
73.22.-f
(Electronic structure of nanoscale materials and related systems)
Fund: 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.
Cite this article:
Lei Xue-Ling(雷雪玲), Wang Xian-Ming(王先明), Zhu Heng-Jiang(祝恒江), and Luo You-Hua(罗有华) Appearance of metallic features in small tungsten clusters 2009 Chin. Phys. B 18 2264
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