Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)

We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated...

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Detalles Bibliográficos
Publicado: 2016
Materias:
Atoms
Diffraction
Potential energy
Quantum chemistry
Van der Waals forces
Fast atom diffractions
Grazing incidence
Impact energy
Van der Waals effect
Van der Waals interaction
Density functional theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699926_v94_n2_p_Bocan
http://hdl.handle.net/20.500.12110/paper_24699926_v94_n2_p_Bocan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_24699926_v94_n2_p_Bocan
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spelling paper:paper_24699926_v94_n2_p_Bocan2023-06-08T16:36:02Z Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001) Atoms Diffraction Potential energy Quantum chemistry Van der Waals forces Fast atom diffractions Grazing incidence Impact energy Van der Waals effect Van der Waals interaction Density functional theory We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of van der Waals (vdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that for normal energies lower than 0.5 eV and incidence along the (100) channel, the inclusion of vdW interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of vdW interactions in H-on-LiF(001) GIFAD in the low-to-intermediate normal energy regime. © 2016 American Physical Society. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699926_v94_n2_p_Bocan http://hdl.handle.net/20.500.12110/paper_24699926_v94_n2_p_Bocan
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Atoms
Diffraction
Potential energy
Quantum chemistry
Van der Waals forces
Fast atom diffractions
Grazing incidence
Impact energy
Van der Waals effect
Van der Waals interaction
Density functional theory
spellingShingle Atoms
Diffraction
Potential energy
Quantum chemistry
Van der Waals forces
Fast atom diffractions
Grazing incidence
Impact energy
Van der Waals effect
Van der Waals interaction
Density functional theory
Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
topic_facet Atoms
Diffraction
Potential energy
Quantum chemistry
Van der Waals forces
Fast atom diffractions
Grazing incidence
Impact energy
Van der Waals effect
Van der Waals interaction
Density functional theory
description We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of van der Waals (vdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that for normal energies lower than 0.5 eV and incidence along the (100) channel, the inclusion of vdW interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of vdW interactions in H-on-LiF(001) GIFAD in the low-to-intermediate normal energy regime. © 2016 American Physical Society.
title Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_short Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_full Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_fullStr Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_full_unstemmed Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_sort van der waals effects on grazing-incidence fast-atom diffraction for h on lif(001)
publishDate 2016
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699926_v94_n2_p_Bocan
http://hdl.handle.net/20.500.12110/paper_24699926_v94_n2_p_Bocan
_version_ 1768541821578772480

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