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 20.09.2010   Карта сайта     Language По-русски По-английски
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20.09.2010





Synthesis, X-ray structure, density functional theory (DFT) study on electronic and optical properties of a novel 2D-polyoxovanadate anionic compound





Yi-Ping Tonga, low asterisk, E-mail The Corresponding Author, Guo-Tian Luob, Wen Zhouc and Seik Weng Ngd






a Department of Chemical Engineering, Huizhou University, Huizhou 516007, China


b College of Chemistry and Life Science, Gannan Normal University, Ganzhou 341000, China


c Department of Chemistry, Hanshan Normal University, Chaozhou 521041, China


d Department of Chemistry, University of Malaya, Kuala Lumpur 50603, Malaysia





Received 31 March 2010; 


accepted 14 July 2010. 


Available online 21 July 2010.









Abstract



A novel two-dimensional (2D) polyoxovanadate compound KV3O8 (1) has been synthesized and characterized crystallographically. The 2D anionic frameworks are built up from distorted VO6 octahedrons and VO5 square pyramids which are linked to one another via μ1-oxo, μ2-oxo and μ3-oxo atoms. The energy band structure, density of states (DOS), dielectric constant, refractive index and chemical bonds have been investigated by DFT method. The calculated results indicate that 1 is a semi-conductor (band gap 2.1 eV). The character of the VO interactions is mainly covalent, while that of the K–O interactions is mainly ionic. The top of valence bands and the bottom of conduction bands are mostly built upon O 2p states mixed with V 3d states, and V 3d states mixed with O 2p states, respectively, via covalent P–O interactions. The nature of electronic absorption peak is assigned to be O(2p) → V(3d) charge transfer transition.









Graphical abstract



A novel two-dimensional (2D) polyoxovanadate compound KV3O8 has been synthesized and characterized crystallographically. The 2D anionic frameworks consist of distorted VO6 octahedrons and VO5 square pyramids, which are linked to one another via μ1-oxo, μ2-oxo and μ3-oxo atoms. The energy band structure, density of states (DOS), dielectric constant, refractive index and chemical bonds have been investigated by density functional theory (DFT).









Keywords: Polyoxovanadate; Crystal structure; DFT; Potassium; DOS




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  • Chen Wev .  honorary member of ISSC science council

  • Harton Vladislav Vadim  honorary member of ISSC science council

  • Lichtenstain Alexandr Iosif  honorary member of ISSC science council

  • Novikov Dimirtii Leonid  honorary member of ISSC science council

  • Yakushev Mikhail Vasilii  honorary member of ISSC science council

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