Electronic structure and stability of BP clusters: theoretical calculations for (BP)n (n = 2–4)

Abstract

AbstractThe geometry, electronic configurations, harmonic vibrational frequencies, and stability of the structural isomers of boron phosphide clusters have been investigated using density functional theory (DFT). CCSD(T) calculations show that the lowest‐energy structures are cyclic (IIt, IVs) with Dnh symmetry for dimers and trimers. The caged structure for B4P4 lie higher in energy than the monocyclic structure with D2d symmetry (VIs). The B–P bond dominates the structures for many isomers, so that one preferred dissociation channel is loss of the BP monomer. The hybridization and chemical bonding in the different structures are also discussed. Comparisons with boron nitride clusters, the ground state structures of BnPn (n = 2, 3) clusters are analogous to those of their corresponding BnNn (n = 2, 3) counterparts. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006