Stable structure of boron cationic cluster B_(13)~+

• 作 者: 胡旭光 顾凤龙 李前树
• 机 构: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
• 出 处: Progress in Natural Science
• 发表日期: 1998年01期
• 关键词: boron cationic bonds connected stabilize orbital eliminated breaking isomers Sta

Using ab initio molecular orbital theory eight isomers of three-dimensionally connected bare boron rationic cluster B13+ were calculated and it was found that they prefer open structures to closed polyhedra as in skeletons of closo boron hydrides. The dangling bonds in bare boron clusters have to be eliminated by breaking some typical three-center bonds among boron atoms and forming the limited number of a bonds and thus the open structures so as to stabilize the system Based on the calculations it would be predicted that the three-dimensionally connected open structures with C3v, C6v and particularly D6d symmetries are possibly stable geometries of B13+.

Using ab initio molecular orbital theory eight isomers of three-dimensionally connected bare boron ration cluster B13 + were calculated and it was found that they prefer open structures to closed polyhedra as in skeletons of closo boron hydrides. The dangling bonds in bare boron clusters have to be eliminated by breaking some typical three-center bonds among boron atoms and forming the limited number of a bonds and thus the open structures so as to stabilize the system Based on the calculations it would be predicted that the three-dimensionally connected open structures with C3v, C6v and particularly D6d symmetries are possibly stable geometries of B13 +.