Abstract
Density functional theory (DFT) calculations are performed to study small W n ( 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 W n ( 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.
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