Journal of Chemical Physics, Vol.120, No.6, 2746-2751, 2004
A theoretical study of small copper oxide clusters: Cu2Ox (x=1-4)
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. (C) 2004 American Institute of Physics.