First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(1 1 0) surfaces |
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Authors: | Wei-Bing Zhang Bi-Yu Tang |
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Institution: | a Department of Physics, Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Xiangtan University, Hunan Province 411105, China b School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China |
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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. |
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Keywords: | Density functional calculations Chemisorption Surface relaxation and reconstruction Magnetic surfaces |
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