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First principles studies of a Xe atom adsorbed on Nb(1 1 0) surface |
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| Authors: | S Dag M Shaughnessy CY Fong XD Zhu LH Yang |
| Institution: | 1. Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA;2. Department of Physics, University of California, Davis CA 95616-8677, USA;3. H Division, Lawrence Livermore National Laboratory, Livermore, CA 94551, USA;4. Materials Physics Group, Sandia National Laboratories, Livermore, CA 94551, USA |
| Abstract: | We study adsorption sites of a single Xe adatom on Nb(1 1 0) surface using a density functional theory approach: the on-top site is the most favorable position for adsorption. We compare the binding features of the present study to earlier studies of a Xe adatom on close-packed (1 1 1) surfaces of face-centered cubic metals. The different features are attributed through a microscopic picture to the less than half filled d-states in Nb. |
| Keywords: | Adsorption Nb(1 1 0) surface Charge accumulation |
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