Reexamination of the interaction of atoms with a LiF(001) surface

Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as nonlocal electron density contributions. Within this model, the electron distr...

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Autores principales: Miraglia, J.E., Gravielle, M.S.
Formato: JOUR
Materias:
Atoms
Carrier concentration
Electron density measurement
Electrons
Van der Waals forces
Density contribution
Electron distributions
Grazing incidence
Interaction potentials
Interatomic potential
Madelung potential
Nonlocal functionals
Van der Waals contribution
Lattice vibrations
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_24699926_v95_n2_p_Miraglia
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_24699926_v95_n2_p_Miraglia2023-10-03T16:41:33Z Reexamination of the interaction of atoms with a LiF(001) surface Miraglia, J.E. Gravielle, M.S. Atoms Carrier concentration Electron density measurement Electrons Van der Waals forces Density contribution Electron distributions Grazing incidence Interaction potentials Interatomic potential Madelung potential Nonlocal functionals Van der Waals contribution Lattice vibrations Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as nonlocal electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of a so-called "onion" approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known nonlocal functionals. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell (He, Ne, Ar, Kr, and Xe) and open-shell (N, S, and Cl) atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the proposed potentials is assessed by contrasting angular positions of rainbow and supernumerary rainbow maxima produced by fast grazing incidence with available experimental data. One important result of our model is that both van der Waals contributions and thermal lattice vibrations play a negligible role for normal energies in the eV range. © 2017 American Physical Society. Fil:Miraglia, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Gravielle, M.S. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_24699926_v95_n2_p_Miraglia
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
Carrier concentration
Electron density measurement
Electrons
Van der Waals forces
Density contribution
Electron distributions
Grazing incidence
Interaction potentials
Interatomic potential
Madelung potential
Nonlocal functionals
Van der Waals contribution
Lattice vibrations
spellingShingle Atoms
Carrier concentration
Electron density measurement
Electrons
Van der Waals forces
Density contribution
Electron distributions
Grazing incidence
Interaction potentials
Interatomic potential
Madelung potential
Nonlocal functionals
Van der Waals contribution
Lattice vibrations
Miraglia, J.E.
Gravielle, M.S.
Reexamination of the interaction of atoms with a LiF(001) surface
topic_facet Atoms
Carrier concentration
Electron density measurement
Electrons
Van der Waals forces
Density contribution
Electron distributions
Grazing incidence
Interaction potentials
Interatomic potential
Madelung potential
Nonlocal functionals
Van der Waals contribution
Lattice vibrations
description Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as nonlocal electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of a so-called "onion" approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known nonlocal functionals. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell (He, Ne, Ar, Kr, and Xe) and open-shell (N, S, and Cl) atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the proposed potentials is assessed by contrasting angular positions of rainbow and supernumerary rainbow maxima produced by fast grazing incidence with available experimental data. One important result of our model is that both van der Waals contributions and thermal lattice vibrations play a negligible role for normal energies in the eV range. © 2017 American Physical Society.
format JOUR
author Miraglia, J.E.
Gravielle, M.S.
author_facet Miraglia, J.E.
Gravielle, M.S.
author_sort Miraglia, J.E.
title Reexamination of the interaction of atoms with a LiF(001) surface
title_short Reexamination of the interaction of atoms with a LiF(001) surface
title_full Reexamination of the interaction of atoms with a LiF(001) surface
title_fullStr Reexamination of the interaction of atoms with a LiF(001) surface
title_full_unstemmed Reexamination of the interaction of atoms with a LiF(001) surface
title_sort reexamination of the interaction of atoms with a lif(001) surface
url http://hdl.handle.net/20.500.12110/paper_24699926_v95_n2_p_Miraglia
work_keys_str_mv AT miragliaje reexaminationoftheinteractionofatomswithalif001surface
AT graviellems reexaminationoftheinteractionofatomswithalif001surface
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