Density functional theory study of Wn (n=2-4) clusters

Density functional theory (DFT) calculations are performed to study small Wn (n=2-4) clusters in their neutral and anionic states. Equilibrium geometries, electronic structures, total atomization energies, dissociation energies and detachment energies are determined at B3LYP level. Time-dependent DFT is used to calculate the low-lying excited states of Wn (n=2-4). Theoretical assignments for the features in the experimental photoelectron spectra are given. All results obtained are in good agreement with available experimental data.