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http://hdl.handle.net/10261/75416
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dc.contributor.author | Martínez Casado, R. | - |
dc.contributor.author | Miret-Artés, Salvador | - |
dc.contributor.author | Meyer, B. | - |
dc.contributor.author | Traeger, F. | - |
dc.contributor.author | Wöll, Ch. | - |
dc.date.accessioned | 2013-04-30T12:27:52Z | - |
dc.date.available | 2013-04-30T12:27:52Z | - |
dc.date.issued | 2010 | - |
dc.identifier | doi: 10.1088/0953-8984/22/30/304011 | - |
dc.identifier | issn: 0953-8984 | - |
dc.identifier.citation | Journal of Physics Condensed Matter 22 (2010) | - |
dc.identifier.uri | http://hdl.handle.net/10261/75416 | - |
dc.description.abstract | Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(10 1̄0) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-ZnO(10 l̄0) and He-H 2O/ZnO(10 1̄0) have been obtained from density functional theory calculations within the Esbjerg-Nørskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis. © 2010 IOP Publishing Ltd. | - |
dc.description.sponsorship | This work was supported in part by DGCYT (Spain) under project FIS2007-62006 and by DFG (Germany) within the Collaborative Research Center SFB 558 ‘Metal–substrate interactions in heterogeneous catalysis’. RM-C would like to thank the Royal Society for a Newton Fellowship. | - |
dc.language.iso | eng | - |
dc.publisher | Institute of Physics Publishing | - |
dc.rights | closedAccess | - |
dc.title | He atom scattering from ZnO surfaces: Calculation of diffraction peak intensities using the close-coupling approach | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1088/0953-8984/22/30/304011 | - |
dc.date.updated | 2013-04-30T12:27:52Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
item.languageiso639-1 | en | - |
item.grantfulltext | none | - |
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