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

摘要

Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, CunOn (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.