Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction
Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test an ab initio potential model derived from accurate density-functional theory (DFT) calculations. The scattering process is described by means of the surfa...
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10502947_v87_n1_p_Rubiano |
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todo:paper_10502947_v87_n1_p_Rubiano2023-10-03T16:00:15Z Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction Rubiano, C.A.R. Bocan, G.A. Gravielle, M.S. Bundaleski, N. Khemliche, H. Roncin, P. Ab initio Crystallographic directions DFT potential Distorted waves Eikonal approximations Grazing incidence Grazing scattering Helium atom Interaction potentials Momentum distributions Potential Model Quantum interference Scattering process Calculations Density functional theory Diffraction Helium Projectiles Surface scattering Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test an ab initio potential model derived from accurate density-functional theory (DFT) calculations. The scattering process is described by means of the surface eikonal approximation, which is a distorted-wave method that includes the quantum interference between contributions coming from different projectile paths, taking into account the complete corrugation of the three-dimensional projectile-surface potential. A fairly good agreement between the theoretical and experimental momentum distributions is found for incidence along different low-indexed crystallographic directions. This agreement is indicative of the quality of the DFT potential. The effective corrugation of the interaction potential across the incidence channel is also investigated. © 2013 American Physical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10502947_v87_n1_p_Rubiano |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Ab initio Crystallographic directions DFT potential Distorted waves Eikonal approximations Grazing incidence Grazing scattering Helium atom Interaction potentials Momentum distributions Potential Model Quantum interference Scattering process Calculations Density functional theory Diffraction Helium Projectiles Surface scattering |
| spellingShingle |
Ab initio Crystallographic directions DFT potential Distorted waves Eikonal approximations Grazing incidence Grazing scattering Helium atom Interaction potentials Momentum distributions Potential Model Quantum interference Scattering process Calculations Density functional theory Diffraction Helium Projectiles Surface scattering Rubiano, C.A.R. Bocan, G.A. Gravielle, M.S. Bundaleski, N. Khemliche, H. Roncin, P. Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| topic_facet |
Ab initio Crystallographic directions DFT potential Distorted waves Eikonal approximations Grazing incidence Grazing scattering Helium atom Interaction potentials Momentum distributions Potential Model Quantum interference Scattering process Calculations Density functional theory Diffraction Helium Projectiles Surface scattering |
| description |
Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test an ab initio potential model derived from accurate density-functional theory (DFT) calculations. The scattering process is described by means of the surface eikonal approximation, which is a distorted-wave method that includes the quantum interference between contributions coming from different projectile paths, taking into account the complete corrugation of the three-dimensional projectile-surface potential. A fairly good agreement between the theoretical and experimental momentum distributions is found for incidence along different low-indexed crystallographic directions. This agreement is indicative of the quality of the DFT potential. The effective corrugation of the interaction potential across the incidence channel is also investigated. © 2013 American Physical Society. |
| format |
JOUR |
| author |
Rubiano, C.A.R. Bocan, G.A. Gravielle, M.S. Bundaleski, N. Khemliche, H. Roncin, P. |
| author_facet |
Rubiano, C.A.R. Bocan, G.A. Gravielle, M.S. Bundaleski, N. Khemliche, H. Roncin, P. |
| author_sort |
Rubiano, C.A.R. |
| title |
Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| title_short |
Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| title_full |
Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| title_fullStr |
Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| title_full_unstemmed |
Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| title_sort |
ab initio potential for the he-ag(110) interaction investigated using grazing-incidence fast-atom diffraction |
| url |
http://hdl.handle.net/20.500.12110/paper_10502947_v87_n1_p_Rubiano |
| work_keys_str_mv |
AT rubianocar abinitiopotentialfortheheag110interactioninvestigatedusinggrazingincidencefastatomdiffraction AT bocanga abinitiopotentialfortheheag110interactioninvestigatedusinggrazingincidencefastatomdiffraction AT graviellems abinitiopotentialfortheheag110interactioninvestigatedusinggrazingincidencefastatomdiffraction AT bundaleskin abinitiopotentialfortheheag110interactioninvestigatedusinggrazingincidencefastatomdiffraction AT khemlicheh abinitiopotentialfortheheag110interactioninvestigatedusinggrazingincidencefastatomdiffraction AT roncinp abinitiopotentialfortheheag110interactioninvestigatedusinggrazingincidencefastatomdiffraction |
| _version_ |
1807318832808722432 |