Abstract
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 D3h symmetry for W 5, and doublets with C2v symmetry for both [Formula: see text] and [Formula: see text]. Equilibrium geometries, electron affinities and dissociation energies are also de termined. 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.
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