First principle investigation of pristine and TM adsorbed B6 nanocluster: A comparative DFT study

Abstract

Density functional theory (DFT) calculations were performed along with B3LYP/SDD theory to investigate the structural, optical and magnetic properties of both pristine B6 and transition metal (TM) (Co, Ni, Rh, Pd) adsorbed B6 structures. Ni adsorbed NiB6 structure was concluded as the most stable among the investigated structures using adsorption energy calculations. This was supported by the thermodynamic parameters calculations. Negative values for the Gibbs free energy, the changes of thermal energy and entropy assures a spontaneous and ordered adsorption for all structures. Co and Rh doped structures show a magnetic moment and exhibits magnetic behavior. The optical properties were analyzed using UV Visible spectrum. CoB6 and RhB6 structure have a wide band gap where NiB6 and PdB6 absorb more energetic UV light.