Structural, electronic, and vibrational properties of BxNy (x+y=6) clusters

摘要

Here we studied the geometric, electronic, and vibrational properties of the BxNy (x + y = 6) clusters through ab initio density functional theory calculations. Additional coupled-cluster theory restricted to single, double, and noniterative triple excitation single-point calculations are performed for clusters close in energy (less than or equal to0.5 eV). Our results show that planar ring structures (except the B-6) have deemed to have lower energies as compared with three-dimensional clusters. A greater stability of the stoichiometric cluster B3N3 is predicted, followed by the B4N2 and B2N4 clusters. The BN5 cluster is deemed to dissociate in an N-2 + BN3 channel. The B3N3 cluster is suggested as an initial step in the growth process of the hexagonal boron nitride (BN). Some available experimental results on these six-atom BN clusters are considered and partly explained. (C) 2003 Wiley Periodicals, Inc. [References: 29]