Structures and Electronic Properties of Cu3On (n = 1–6) Clusters using ab initio Monte Carlo Simulations

Abstract

We studied the structures and electronic properties of copper oxide clusters, Cu3O n (n = 1–6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu3O n clusters with n = 1–6 are optimized with the B3LYP functional and LANL2DZ basis set. We found that the lowest energy structures of neutral and charged Cu3O n (n = 1–6) clusters are planar or near‐planar. Selected electronic properties including atomization energies, ionization energies, electron affinities, second difference in energies, HOMO–LUMO gaps, and Bader charges are calculated and examined for each n. We concluded that the Cu3O3 cluster is the first ring structure and the most stable structure.