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• W2801486768 startingPage "1850202" @default.
• W2801486768 abstract "Geometric and electronic properties of nitric oxide adsorption on W m Mo n ([Formula: see text] 6) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. NO molecule prefers top site with nitrogen-end bridging a tungsten atom for W[Formula: see text]Mo[Formula: see text] and W 3 Mo 2 clusters. While NO tends to locate on the hollow site for WMo 5 , W 2 Mo 4 and W 3 Mo 3 clusters, and dissociation of NO molecule happens on W 3 Mo, N–O bond lengths expand in accordance with the variation of adsorption energy with the increasing number of tungsten atoms, originating from metal [Formula: see text] back-donation. Electron transfer occurs among 4d state of Mo, 5d state of W, 2p state of N and 2p state of O." @default.
• W2801486768 created "2018-05-17" @default.
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• W2801486768 creator A5038210442 @default.
• W2801486768 creator A5054014122 @default.
• W2801486768 creator A5077257705 @default.
• W2801486768 date "2019-07-01" @default.
• W2801486768 modified "2023-09-26" @default.
• W2801486768 title "MOLECULAR ADSORPTION OF NO ON WmMon (m + n≤6) CLUSTERS" @default.
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• W2801486768 doi "https://doi.org/10.1142/s0218625x18502025" @default.
• W2801486768 hasPublicationYear "2019" @default.
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