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Artículo

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

Miraglia, Jorge EstebanIcon ; Gravielle, Maria SilviaIcon
Fecha de publicación: 02/2017
Editorial: American Physical Society
Revista: Physical Review A: Atomic, Molecular And Optical Physics
ISSN: 1050-2947
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física Atómica, Molecular y Química

Resumen

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.
Palabras clave: Lif(001) , Potential , Rainbow , Diffraction
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/18131
URL: http://link.aps.org/doi/10.1103/PhysRevA.95.022710
DOI: http://dx.doi.org/10.1103/PhysRevA.95.022710
URL: https://arxiv.org/abs/1609.01583
Colecciones
Articulos(IAFE)
Articulos de INST.DE ASTRONOMIA Y FISICA DEL ESPACIO(I)
Citación
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
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