title: Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters.
abstract: 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.
authors.affiliation: Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70808, USA.
authors.forename: Gyun-Tack
authors.initials: GT
authors.lastname: Bae
authors.forename: Barry
authors.initials: B
authors.lastname: Dellinger
authors.forename: Randall W
authors.initials: RW
authors.lastname: Hall
mesh_terms: D003300:Copper / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D003300:Copper; C000520:cuprous oxide