Structures and bonding of anionic B7Cl- cluster

Abstract

Abstract. Ab initio molecular orbital theory and density functional theory have been applied to investigate B7Cl -cluster. It is found that almost an inversion in stability occurs upon addition of one Cl to B7 -cluster. Two low-lying planar(Cs, 2 A') structures are the lower energy minima, and the quasi-planar geometry (Cs, 2 A") exhibit the next stability. Natural bond orbital (NBO) analysis show that the B7 -unit in B7Cl -is different from the pure B7 -, providing a viable possibility to flattening the distorted pentagonal bipyramid B7Cl7− structure by a successive stripping of Cl.