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• W2317369968 endingPage "3099" @default.
• W2317369968 startingPage "3093" @default.
• W2317369968 abstract "Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of bare tritungsten clusters (W3, W3(-), W3(2-)) and tritungsten oxide clusters W3Ox(-/0) (x = 1, 2). Generalized Koopmans' theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra (PES) for W3Ox(-) (x = 0-2) clusters. Extensive DFT calculations are performed in search of the lowest energy structures for both the anions and the neutrals. The bare tritungsten clusters are predicted to be triangular structures with D3h ((3)A1'), C2v ((2)A1) and D3h ((1)A1') symmetry for W3, W3(-) and W3(2-), respectively. For W3O(-) and W3O clusters, the oxygen atom occupies the terminal site, while the next added oxygen atom is found to be a bridging one in both W3O2(-) and W3O2 clusters. Molecular orbital analyses are carried out to elucidate the chemical bonding of these clusters and provide insights into the sequential oxidation from W3(-) to W3O2(-). Partial σ- and δ-aromaticity are revealed in the neutral W3 (D3h, (3)A1'), while the anion W3(2-) (D3h, (1)A1') possesses only δ-aromaticity." @default.
• W2317369968 created "2016-06-24" @default.
• W2317369968 creator A5001355094 @default.
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• W2317369968 creator A5055758173 @default.
• W2317369968 creator A5073779465 @default.
• W2317369968 creator A5091678809 @default.
• W2317369968 date "2013-04-02" @default.
• W2317369968 modified "2023-10-17" @default.
• W2317369968 title "Probing the Electronic Properties of W₃O_<i>x</i>^–/0 (<i>x</i> = 0–2) and W₃^2– Clusters: The Aromaticity of W₃ and W₃^2–" @default.
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• W2317369968 doi "https://doi.org/10.1021/jp400673s" @default.
• W2317369968 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23496349" @default.
• W2317369968 hasPublicationYear "2013" @default.
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