Title: Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters.
Authors: Bae, Gyun-Tack; Dellinger, Barry; Hall, Randall W
Published In J Phys Chem A, (2011 Mar 24)
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 ýýý 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.
PubMed ID: 21361346
MeSH Terms: Copper/chemistry*; Electrons*; Models, Chemical*; Models, Molecular; Molecular Structure