Stable structure of boron cationic cluster B_13

摘要

Using ab initio molecular orbital theory eight isomers of three-dimensionlly connected bare boron cationic cluster B~+_13 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 σ bonds and thus the open structures so as to stabilize the system.