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- W2056566255 endingPage "1009" @default.
- W2056566255 startingPage "1002" @default.
- W2056566255 abstract "First-principles calculations have been performed to investigate the adsorption of oxygen on unreconstructed and reconstructed Ni(1 1 0) surfaces. The energetics, structural, electronic and magnetic properties are given in detail. For oxygen adsorption on unreconstructed surface, ( n × 1 ) ( n = 2 , 3 ) substrate with oxygen atom on short-bridge site is found to be the most stable adsorption configuration. Whereas energetically most favorable adsorption phase of reconstructed surface is p ( n × 1 ) substrate with oxygen atom located at long-bridge site. Our calculations suggest that the surface reconstruction is induced by the oxygen adsorption. We also find there are redistributions of electronic structure and electron transfer from the substrate to adsorbate. Our calculations also indicate surface magnetic moment is enhanced on clean surfaces and oxygen atoms are magnetized weakly after oxygen adsorption. Interestingly, adsorption on unreconstructed surface does not change surface magnetic moment. However, adsorbate leads to reduction of surface magnetic moment in reconstructed system remarkably." @default.
- W2056566255 created "2016-06-24" @default.
- W2056566255 creator A5005447581 @default.
- W2056566255 creator A5048110184 @default.
- W2056566255 date "2009-04-01" @default.
- W2056566255 modified "2023-10-18" @default.
- W2056566255 title "First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(110) surfaces" @default.
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- W2056566255 doi "https://doi.org/10.1016/j.susc.2009.02.015" @default.
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