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dc.contributor.author
Miraglia, Jorge Esteban
dc.contributor.author
Gravielle, Maria Silvia
dc.date.available
2017-06-13T19:46:01Z
dc.date.issued
2017-02
dc.identifier.citation
Miraglia, Jorge Esteban; Gravielle, Maria Silvia; Reexamination of the interaction of atoms with a LiF(001) surface; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 95; 2; 2-2017; 1-12; 022710
dc.identifier.issn
1050-2947
dc.identifier.uri
http://hdl.handle.net/11336/18131
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Lif(001)
dc.subject
Potential
dc.subject
Rainbow
dc.subject
Diffraction
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Reexamination of the interaction of atoms with a LiF(001) surface
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-06-13T14:15:01Z
dc.journal.volume
95
dc.journal.number
2
dc.journal.pagination
1-12; 022710
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
dc.description.fil
Fil: Gravielle, Maria Silvia. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
dc.journal.title
Physical Review A: Atomic, Molecular And Optical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://link.aps.org/doi/10.1103/PhysRevA.95.022710
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevA.95.022710
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1609.01583
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