Photoabsorption spectrum of small (n=2-6, 13) clusters

Abstract:

Theoretical studies of the photoabsorption spectra of clusters (n =2-6, 13) have been carried out using a linear combination of atomic orbitals molecular-orbital approach within a density functional scheme and a first-order perturbation approach. An analysis of the electronic states based on an angular-momentum decomposition around the center of mass of the cluster has been used to label the various transitions. It is shown that the spectra change significantly with size and are sensitive to the geometrical arrangement. They can be used to identify the isomers.