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

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.