GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction
In this article we address grazing incidence fast atom diffraction (GIFAD) for the He/KCl(001) system, for which a systematic experimental study was recently reported [E. Meyer, Ph.D dissertation, Humboldt-Universität, Berlin, Germany, 2015]. Our theoretical model is built from a projectile-surface...
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todo:paper_0168583X_v421_n_p1_Bocan2023-10-03T15:06:33Z GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction Bocan, G.A. Gravielle, M.S. GIFAD He-KCl(001) Diffraction Potassium compounds Projectiles Cation interactions Equipotential curves Fast atom diffractions GIFAD Initial value representation Interaction potentials KCL(001) Theoretical modeling Density functional theory In this article we address grazing incidence fast atom diffraction (GIFAD) for the He/KCl(001) system, for which a systematic experimental study was recently reported [E. Meyer, Ph.D dissertation, Humboldt-Universität, Berlin, Germany, 2015]. Our theoretical model is built from a projectile-surface interaction obtained from Density Functional Theory (DFT) calculations and the Surface Initial-Value Representation (SIVR), which is a semi-quantum approach to describe the scattering process. For incidence along the 〈100〉 and 〈110〉 directions, we present and discuss the main features of our interaction potential, the dependence of the rainbow angle with the impact energy normal to the surface, and the simulated GIFAD patterns, which reproduce the main aspects of the reported experimental charts. The features of the diffraction charts for He/KCl(001) are related to the averaged equipotential curves of the system and a comparison is established with the case of He/LiF(001). The marked differences observed for 〈110〉 incidence are explained as due to the much larger size of the K+ ion relative to that of Li+. © 2018 Elsevier B.V. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_0168583X_v421_n_p1_Bocan |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
GIFAD He-KCl(001) Diffraction Potassium compounds Projectiles Cation interactions Equipotential curves Fast atom diffractions GIFAD Initial value representation Interaction potentials KCL(001) Theoretical modeling Density functional theory |
| spellingShingle |
GIFAD He-KCl(001) Diffraction Potassium compounds Projectiles Cation interactions Equipotential curves Fast atom diffractions GIFAD Initial value representation Interaction potentials KCL(001) Theoretical modeling Density functional theory Bocan, G.A. Gravielle, M.S. GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| topic_facet |
GIFAD He-KCl(001) Diffraction Potassium compounds Projectiles Cation interactions Equipotential curves Fast atom diffractions GIFAD Initial value representation Interaction potentials KCL(001) Theoretical modeling Density functional theory |
| description |
In this article we address grazing incidence fast atom diffraction (GIFAD) for the He/KCl(001) system, for which a systematic experimental study was recently reported [E. Meyer, Ph.D dissertation, Humboldt-Universität, Berlin, Germany, 2015]. Our theoretical model is built from a projectile-surface interaction obtained from Density Functional Theory (DFT) calculations and the Surface Initial-Value Representation (SIVR), which is a semi-quantum approach to describe the scattering process. For incidence along the 〈100〉 and 〈110〉 directions, we present and discuss the main features of our interaction potential, the dependence of the rainbow angle with the impact energy normal to the surface, and the simulated GIFAD patterns, which reproduce the main aspects of the reported experimental charts. The features of the diffraction charts for He/KCl(001) are related to the averaged equipotential curves of the system and a comparison is established with the case of He/LiF(001). The marked differences observed for 〈110〉 incidence are explained as due to the much larger size of the K+ ion relative to that of Li+. © 2018 Elsevier B.V. |
| format |
JOUR |
| author |
Bocan, G.A. Gravielle, M.S. |
| author_facet |
Bocan, G.A. Gravielle, M.S. |
| author_sort |
Bocan, G.A. |
| title |
GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| title_short |
GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| title_full |
GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| title_fullStr |
GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| title_full_unstemmed |
GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| title_sort |
gifad for he/kcl(001). structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction |
| url |
http://hdl.handle.net/20.500.12110/paper_0168583X_v421_n_p1_Bocan |
| work_keys_str_mv |
AT bocanga gifadforhekcl001structureinthepatternfor110incidenceasameasureoftheprojectilecationinteraction AT graviellems gifadforhekcl001structureinthepatternfor110incidenceasameasureoftheprojectilecationinteraction |
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1807321602869690368 |