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- W2055247112 abstract "The incipient oxidization of Nb(110) has been investigated using the density functional theory method. We rationalize the well-known puzzle, i.e., Nb(110) is difficult to clean, by calculating the O dissolution, and the on-surface and subsurface adsorption at low concentration. It is found that the structure of on-surface O adsorption at 0.50 monolayer (ML) coverage has the largest binding energy and minimum work function, in agreement with experimental results. At 1.00 ML coverage, the inward diffusion of O atoms is promoted by O adatoms, attributed to the formation of a local electric field. Our theoretical results improve the understanding of the experiments showing that NbO(x) oxides on the surface can be formed and decomposed by treating samples at 1500-2000 K in vacuum. Furthermore, the thermodynamic analysis of the O/Nb(110) systems shows that bulk NbO is stable in vacuum, in agreement with the observed formation of NbO nanostructures on Nb(110)." @default.
- W2055247112 created "2016-06-24" @default.
- W2055247112 creator A5080534953 @default.
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- W2055247112 date "2012-05-03" @default.
- W2055247112 modified "2023-09-23" @default.
- W2055247112 title "First-principles study on the incipient oxidization of Nb(110)" @default.
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- W2055247112 doi "https://doi.org/10.1088/0953-8984/24/22/225005" @default.
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