A theoretical study of small copper oxide clusters: Cu2Ox (x = 1 - 4)

J Chem Phys. 2004 Feb 8;120(6):2746-51. doi: 10.1063/1.1638733.

Abstract

Density functional theory (DFT) calculations are performed to study Cu2Ox (x = 1 - 4) clusters in their neutral, anionic and cationic states. The ground state structures are obtained and found to exhibit linear or near linear structures, which are different from the two- or three-dimensional ones suggested by the previous theoretical calculations. The calculated electron affinities of the clusters are in good agreement with the experimental ones. The low-lying excited states for the clusters are calculated using time-dependent DFT and used to assign the features in the photoelectron spectra. Our results compare well with the available experimental data.