Density Functional Theory Studies on the Electronic Properties of Dilacunary γ-Keggin Polyoxometalate Anions

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (11): 2613.

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Density Functional Theory Studies on the Electronic Properties of Dilacunary γ-Keggin Polyoxometalate Anions

ZHANG Di, DOU Zhuo, ZHANG Ting, YAN Li-Kai*, SU Zhong-Min*

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2011-01-18 Revised:2011-04-17 Online:2011-11-10 Published:2011-10-14
Contact: SU Zhong-Min;YAN Li-Kai E-mail:zmsu@nenu.edu.cn;yanlk924@nenu.edu.cn
Supported by:
国家自然科学基金(批准号: 21073030)和东北师范大学“十一五”科技创新项目培育基金(批准号: NENU-STC07017)资助.

Abstract

Abstract: The geometrical structures and electronic properties of dilacunary γ-Keggin polyanions [γ-Xn+W10O36](12-n)-(X=AlⅢ, SiⅣ, PⅤ, SⅥ, GaⅢ, GeⅣ, AsⅤ, SeⅥ) were investigated via density functional theory(DFT) methods. The results show that the bond lengths between central tetrahedral oxygen atom Oa and central heteroatom X, as well as tungsten atom depend on the central heteroatom X. However, the sizes of XO4 are independent with the central heteroatom. The highest occupied molecular orbital(HOMO) of [γ-Xn+W10O36](12-n)- mainly concentrates on the bridge oxygen atoms. Except for [γ-SeW10O36]6-, the lowest unoccupied molecular orbital(LUMO) of polyanion is from d orbitals of tungsten atoms. The energies of HOMO and LUMO of [γ-Xn+W10O36](12-n)- depend on the central heteroatom X. The LUMO energy decreases with the increasing of the atomic numbers, and the central atoms are in the same row in periodic table.

Key words: Dilacunary γ-Keggin polyanion, Electronic property, Redox property, Density functional theory

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ZHANG Di, DOU Zhuo, ZHANG Ting, YAN Li-Kai*, SU Zhong-Min*. Density Functional Theory Studies on the Electronic Properties of Dilacunary γ-Keggin Polyoxometalate Anions[J]. Chem. J. Chinese Universities, 2011, 32(11): 2613.

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Density Functional Theory Studies on the Electronic Properties of Dilacunary γ-Keggin Polyoxometalate Anions

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