Density functional theory study of W5 clusters

Density functional theory(DFT) calculations are performed to study W-5 clusters in their neutral, anionic and cationic charge states. All the possible stable isomers are examined, and the most stable isomers for all these species are found. They are singlet state with D-3h symmetry for W-5, and doublets with C-2v. symmetry for both W-5(-) and W,. Equilibrium geometries, electron affinities and dissociation energies are also determined. Time-depended DFT is used to calculate the low-lying excited states of W-5(+). Theoretical assignments for the features in the experimental photoelectron spectra are given. All results obtained are in good agreement with available experimental data.