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

作　　者：YU Wei zhou, ZHANG Ming yu and SUN Chia chung (Institute of Theoretical Chemistry, Jilin University, Changchun, 130023) 

出　　处：《Chemical Research in Chinese Universities》1997年第1期46-50,共5页高等学校化学研究（英文版）

摘　　要：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 Wades 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.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 Wades 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.

关 键 词：Boron cluster Thermal stability Electron  deficient property 

分 类 号：O613[理学—无机化学]