Theoretical Studies on TiP6+ and Ti2P6+ Binary Clusters

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (5): 893.

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Theoretical Studies on TiP₆⁺ and Ti₂P₆⁺ Binary Clusters

PAN Ge-Bo¹, FENG Ji-Kang¹, REN Ai-Min¹, HAN Chun-Ying², GAO Zhen²

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry Chinese Academy of Sciences, Beijing 100080, China

Received:2000-12-09 Online:2002-05-24 Published:2002-05-24

Abstract

Abstract: The possible geometrical structures and relative stability of titanium/phosphorus binary clusters of TiP₆⁺ and Ti₂P₆⁺ are explored by means of density functional theory (DFT) quantum chemical calculations The effects of polarization functions and electron correlation are included in these calculations.The results show that the most stable structures of TiP₆⁺ and Ti₂P₆⁺ belong to the C_3v and D_6h point group respectively.Our forecast to the properties of the clusters is in good agreement with the experimental results.

Key words: Titanium/phosphorus binary clusters, Geometric structures, DFT

CLC Number:

O641

TrendMD:

PAN Ge-Bo, FENG Ji-Kang, REN Ai-Min, HAN Chun-Ying, GAO Zhen. Theoretical Studies on TiP₆⁺ and Ti₂P₆⁺ Binary Clusters[J]. Chem. J. Chinese Universities, 2002, 23(5): 893.

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Theoretical Studies on TiP₆⁺ and Ti₂P₆⁺ Binary Clusters

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