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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/s11661-006-1057-z

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1432-2234

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Structural and electronic properties of tungsten t

Authors: Hua Jin Jia Zhu Jianming Hu Yi Li Yongfan Zhang Xin Huang Kaining Ding Wenkai Chen
Publish Date: 2011/07/23
Volume: 130, Issue: 1, Pages: 103-
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Abstract

Geometries and electronic structures of WO3001 surface and a series of stoichiometric WO3 n clusters n = 1–6 have been systematically investigated using firstprinciples density functional calculations Six possible reconstructured models of WO3001 surface with cubic phase are explored and the most stable configuration is the sqrt 2 times sqrt 2 R45circ surface The main feature of WO3001 surface is that the top of valence band is dominated by the 2p states of the bridging oxygen atom rather than the top terminal oxygen By comparing the geometrical parameters from the structural point of view the W3O9 cluster can be used as the smallest molecular prototype of the WO3 surface However in terms of the electronic structure only until W6O18 the cluster begins to appear the electronic feature of the WO3001 surface This may be due to the reason that the W6O18 cluster and the top layer of WO3001 surface show similar “stoichiometry” if we treat two kinds of oxygen atoms as different “elements” In addition for the chemical reactivity using BH3 as a probe molecule the W6O18 cluster also bears general resemblance to the WO3001 surface and the bridging oxygen atoms in two systems are the preferred sites for the nucleophilic reaction Therefore our results indicate that the W6O18 cluster with a spherical buckyball structure can be viewed as the smallest molecular model to understand the properties such as catalytic activity of WO3001 surfaceThis work was supported by National Natural Science Foundation of China grant nos 21073035 21071031 90922022 20773024 and 20771026 and the Natural Science Foundation of Fujian Province grant no 2008J0151 Y Z and W C also would like to thank the programs for New Century Excellent Talents in University of Fujian Province grant nos HX200697 HX2006103 We are grateful for the generous allocation of computer time on the high performance computer center of Fujian Province

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