Polyhedral Molecular Orbital Theory to Niobium Clusters and Met al Complex

Abstract

Abstract: The polyhedral molecular orbital method was applied to several niobium clusters, and a model of standard trigonometric integral was used in order to simplify the calculation of group overlap integrals. Furthermore, the results were checked by the density functional theory. The comparisons show that the polyhedral molecular orbital theory is a more efficient way for studying the bond characters of polyhedral compounds, especially transition met al clusters, than the traditional calculation methods. For example, this method predicts that the sizes of niobium clusters possess low magnetic moments as ground states, and the electronic structures of Nb₄ and [Nb₆Cl12]⁺⁴. Although the geometry structures of Nb₅ and Nb₆ are transformed resulting from the Jahn-Teller effects and electronic-correlated effects, the theoretical prediction also show the trend of transformation.

Key words: Niobium cluster, Electronic structure, Polyhedral molecular orbital method, Standard trigonometric integral

CLC Number:

O641

TrendMD:

WANG Xian, LIN Meng-Hai, TAN Kai, WANG Fan, ZHANG Qian-Er . Polyhedral Molecular Orbital Theory to Niobium Clusters and Met al Complex[J]. Chem. J. Chinese Universities, 2005, 26(8): 1497.

References

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