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)

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 TM n[(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. © 2014 American Chemical Society.

Cobalt; Cobalt compounds; Magnetic moments; Nickel; Palladium compounds; Rhodium; Rhodium compounds; Ruthenium; D electrons; Density-functional methods; Exchange and correlation; Generalized gradient approximations; Ground state geometry; Localized magnetic moments; Structural and electronic properties; Transition metal atoms; Electronic properties

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