Adsorption of O on Mo(110) surface from first-principles calculation |
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Authors: | Y. G. Zhou X. T. Zu J. L. Nie F. Gao |
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Affiliation: | (1) Department of Applied Physics, University of Electronic Science and Technology of China, 610054, Chengdu, P.R. China;(2) International Center for Material Physics, Chinese Academy of Sciences, 110015, Shenyang, P.R. China;(3) Pacific Northwest National Laboratory, P.O. Box 999, MS K8-93, Richland, WA 99352, USA |
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Abstract: | First-principles calculations based on density functional theory (DFT) have been performed to study O adsorption in on-surface and subsurface sites. For different coverages, hollow site is found to be the most stable on-surface adsorption site. For the subsurface adsorption at the bare Mo surface, the adsorption energies are found to be higher than those at the on-surface sites, suggesting that these sites are less stable. However, the presence of preadsorbed O overlayer enhances the binding energy of subsurface adsorption, particularly for the adsorption of O at octahedral site. Further, vibrational frequencies, work-function and density of states are presented for O adsorption in on-surface sites. |
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Keywords: | KeywordHeading" >PACS 68.47.De Metallic surfaces 68.43.Bc “ Ab initio” calculations of adsorbate structure and reactions |
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