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Structure and dynamics of the missing-row reconstruction on O/Cu(0 0 1) and O/Ag(0 0 1) |
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| Authors: | N. Bonini A. Kokalj A. Dal Corso S. Baroni |
| Affiliation: | a Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USA b SISSA-Scuola Internazionale Superiore di Studi Avanzati and INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy c Jo?ef Stefan Institute, SI-1000 Ljubljana, Slovenia |
| Abstract: | The geometry and the vibrational properties of  missing row reconstructed O/Cu(0 0 1) and O/Ag(0 0 1) surfaces are investigated by means of density functional theory and density functional perturbation theory, using the local density and the generalized-gradient approximations. Our results predict very similar structural and vibrational properties for the two reconstructed surfaces. In the case of copper our calculations reproduce quite accurately the experimental results, while for the missing row reconstructed O/Ag(0 0 1) surface the agreement between theory and experiment is less satisfactory. |
| Keywords: | Density functional calculations Copper Silver Oxygen |
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