Probing the structural, bonding, electronic and magnetic properties of transition–metal borazine systems: Co m (borazine) n (m = 1, 2; n = 1–3)

Abstract

ABSTRACT The geometrical structures of neutral and anionic Co m (borazine) n (m = 1, 2; n = 1–3) complexes have been determined by using density functional theory. The results indicate that most of the ground state structures for the complexes are similar to those of Co m (benzene) n , which might because borazine is isoelectronic and isostructural to benzene. The frontier molecular orbitals (FMOs) analyses show that their FMOs mainly arise from the 3d/4s electrons of cobalt atoms and the weak π-cloud of borazine molecule. Furthermore, the magnetic moments of complexes were studied and the results revealed that the Co atoms carry most of the magnetic moments. Comparing with the magnetic moment of a free Co atom (3.0μB), the magnetic moments of Co atom in most of Co m (borazine) n 0/- complexes are significantly reduced and even quenched except that the Co(borazine) remains unchanged. More importantly, there is a transition FM-to-AFM between neutral and anionic Co2(borazine)2. Finally, natural population analyses were performed to insightfully explore the reliable electronic structure properties.