Clusters of the type CunN0,±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 nN0,±1 (n = 1-4) clusters are systematically calculated and discussed. In particular, the photoelectron spectra of the anionic CunN-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.
- Density functional investigation
- Photoelectron spectra
- Transitional metal-nitride clusters