A computational study on Cu_Nn^0,±1 (n = 1-4) clusters by density functional methods

Clusters of the type Cu_nN^0,±1 (n = 1-4) are investigated computationally using density functional theory methods. Equilibrium geometries are optimized under the constraint of well-defined point-group symmetries at the B3LYP level employing a pseudo-potential method in conjunction with double-zeta basis sets. In this article, different molecular properties such as total energies, electron affinities, ionization potentials, fragmentation energies and equilibrium geometries of the Cu _nN^0,±1 (n = 1-4) clusters are systematically calculated and discussed. In particular, the photoelectron spectra of the anionic Cu_nN^-1 (n = 2-4) clusters are calculated showing a good agreement with the available experimental results. In addition, Mulliken and natural orbital population analyses, and natural orbital configurations are calculated in order to elucidate the charge distributions in the clusters.