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