Structural and Electronic Properties of TMn[(BN)3H6]m Complexes with TM = Co (n, m = 1–3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1–3)

Abstract

Using the density functional method with the generalized gradient approximation for the exchange and correlation, we investigated the geometrical and electronic properties of free-standing complexes of Con clusters combined with hydrogen-saturated boron–nitrogen (BN) rings [(BN)3H6]m. The Co atoms tend to form a subcluster capped by BN rings that preserve the Co subcluster against the environment and with which they weakly interact. Thus, the Co subcluster is capable of sustaining a noticeable magnetic moment. These facts are relevant for designing grains with localized magnetic moments. We also optimized those TMn[(BN)3H6]n complexes with n = 1–3 and TM = Fe, Ni, Ru, Rh, and Pd, starting with the ground-state geometry obtained previously for TM = Co, in order to analyze the dependence of the electronic properties with the number of d electrons in the transition-metal atoms.