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Abstract:

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.

Registro:

Documento: Artículo
Título:Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
Autor:Bocan, G.A.; Fuhr, J.D.; Gravielle, M.S.
Filiación:Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Centro Atómico Bariloche, Av. Bustillo 9500, S.C. De Bariloche, 8400, Argentina
Instituto de Astronomía y Física Del Espacio (IAFE CONICET-UBA), Casilla de Correo 67, Buenos Aires, C1428EGA, Argentina
Palabras clave: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
Año:2016
Volumen:94
Número:2
DOI: http://dx.doi.org/10.1103/PhysRevA.94.022711
Título revista:Physical Review A
Título revista abreviado:Phys. Rev. A
ISSN:24699926
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699926_v94_n2_p_Bocan

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Citas:

---------- APA ----------
Bocan, G.A., Fuhr, J.D. & Gravielle, M.S. (2016) . Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001). Physical Review A, 94(2).
http://dx.doi.org/10.1103/PhysRevA.94.022711
---------- CHICAGO ----------
Bocan, G.A., Fuhr, J.D., Gravielle, M.S. "Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)" . Physical Review A 94, no. 2 (2016).
http://dx.doi.org/10.1103/PhysRevA.94.022711
---------- MLA ----------
Bocan, G.A., Fuhr, J.D., Gravielle, M.S. "Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)" . Physical Review A, vol. 94, no. 2, 2016.
http://dx.doi.org/10.1103/PhysRevA.94.022711
---------- VANCOUVER ----------
Bocan, G.A., Fuhr, J.D., Gravielle, M.S. Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001). Phys. Rev. A. 2016;94(2).
http://dx.doi.org/10.1103/PhysRevA.94.022711