Structures and Electronic Properties of Cu 3 O n ( n  = 1–6) Clusters using ab initio Monte Carlo Simulations

We studied the structures and electronic properties of copper oxide clusters, Cu 3 O n ( n = 1–6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu 3 O 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 Cu 3 O 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 Cu 3 O 3 cluster is the first ring structure and the most stable structure.