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.
Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Bing
B
Dai
Li
L
Tian
Jinlong
J
Yang