Density Functional Study of the Structural and Electronic Properties of TiP10+/0/- Clusters

Chem. J. Chinese Universities

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Density Functional Study of the Structural and Electronic Properties of TiP₁₀^+/0/- Clusters

TAN Kai^*, LU Xin^*, LIN Meng-Hai, ZHANG Qian-Er

State Key Laboratory of Physical Chemistry of Solid Surface & Center for Theoretical Chemistry, Departmental of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2008-10-06 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: TAN Kai, LU Xin

Abstract

Abstract: The geometric structures, stabilities of various isomers in TiP₁₀ anion, neutral and cation were studied via density functional theory(DFT-B3LYP) method. At the levels of calculations employed, a sandwich structure is found to be the global minimum for neutral TiP₁₀ cluster. The most stable TiP₁₀⁺ and TiP₁₀^- clusters have sandwich structures similar to the neutral global minimum. Frontier molecular orbital(FMO) investigation suggests that the most important metal-ligand bond in sandwich structure is indeed a δ bond. The calculated vertical and adiabatic ionization potentials from the neutral global minimum(n-1) are 7.84 eV and 7.68 eV, respectively. The adiabatic and vertical electron affinity of the global minimum anion is predicted to be 3.35 eV and 3.18 eV.

Key words: Density functional theory(DFT), Sandwich structure, TiP₁₀ cluster

CLC Number:

O641

TrendMD:

TAN Kai^*, LU Xin^*, LIN Meng-Hai, ZHANG Qian-Er. Density Functional Study of the Structural and Electronic Properties of TiP₁₀^+/0/- Clusters[J]. Chem. J. Chinese Universities, doi: .

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Density Functional Study of the Structural and Electronic Properties of TiP₁₀^+/0/- Clusters

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