Electronic and magnetic properties of mono and bimetallic subnanometer clusters: A DFT research

Abstract

Density functional theory is applied to study the geometric structure, electronic properties, charge density and magnetic moments of Ni8, Cu8 and Pd8 monometallic nanoclusters as well as Cu2Pd6 and Cu6Pd2 bimetallic nanoclusters. The calculated binding energies are -3.202, -2.159, -2.105, -2.159 and -2.202 eV/atom, respectively. Bimetallic CuPd nanoclusters formation is favourable against monometallic Cu8 and Pd8 nanoclusters formation, in the studied percentages. For all studied nanoclusters, the most stable configurations are competitive configurations. The HOMO–LUMO energy gap depends strongly on the nanocluster composition. Pd dominated nanoclusters (Pd8 and Cu2Pd6) and Ni8 nanocluster show magnetic moments whereas Cu dominated nanoclusters (Cu8 and Cu6Pd2) display null magnetic moments. Charge density differences display similar regions of accumulation and depletion of charge in all nanoclusters, as well as for cations and anions.