Ab initio Studies on Boron Clusters and Their Corresponding Boranes with Td, Oh and I h Symmetries

Chemical Research in Chinese Universities ›› 1997, Vol. 13 ›› Issue (1): 44-48.

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Ab initio Studies on Boron Clusters and Their Corresponding Boranes with T_d, O_h and I h Symmetries

YU Wei-zhou, ZHANG Ming-yu, SUN Chia-chung

Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received:1996-04-29 Online:1997-01-24 Published:2011-08-17
Supported by:
Suppo rted by the Do ct or al Foundation of State Education Co mmissio n o f China and the Na tio nal Natural Science F oundat ion o f China

Abstract

Abstract: The thermal stability and bonding characteristics of the larger boron clusters B n and their corresponding boranes with T_{d, O_h or I_h symmetries were studied by means of ab initio method. The results obtained from the calculation show that the clusters and boranes are all thermally stable to a different extent. The number of the skeletal bonding orbitals of B_n H^2-_n satisfies the Wade's rule, but this kind of clusters need not be a complete triangular face polyhedron. The results also indicate that the larger neutral boranes B_n H_n may exist.}

Key words: Boron cluster, Thermal stability, Electron deficient property

YU Wei-zhou, ZHANG Ming-yu, SUN Chia-chung . Ab initio Studies on Boron Clusters and Their Corresponding Boranes with T_d, O_h and I h Symmetries[J]. Chemical Research in Chinese Universities, 1997, 13(1): 44-48.

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Ab initio Studies on Boron Clusters and Their Corresponding Boranes with T_d, O_h and I h Symmetries

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