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 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：1997年第13卷第1期

页      面：46-50页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

主　　题：Boron cluster Thermal stability Electron deficient property 

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 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.