Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters.

Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, Cu n O n (n = 1―8). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/ LANL2DZ model chemistry. For n ≥ 4, the clusters are nonplanar. Selected electronic properties including atomization energies, ionization energies, electron affinities, and Bader charges were calculated and examined as a function of n.