Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/163105
Title: Quasiclassical trajectory dynamics study of atomic oxygen collisions on an O-preadsorbed graphite (0001) surface with a new analytical potential energy surface
Author: Morón Tejero, Víctor
Martin-Gondre,Ludovic
Gamallo Belmonte, Pablo
Sayós Ortega, Ramón
Keywords: Energia
Carboni
Molècules
Col·lisions (Física)
Energy
Carbon
Molecules
Collisions (Physics)
Issue Date: 22-May-2012
Publisher: American Chemical Society
Abstract: A new flexible periodic LEPS potential energy surface (FPLEPS) based on density functional theory data is constructed for the interaction of atomic oxygen with an O-preadsorbed graphite (0001) surface over a C-C bridge. New ingredients were added to the usual expression of the FPLEPS in order to take into account the entrance barriers, molecular orientation and morphology of the surface. A total of 563 DFT points were used to fit the Eley-Rideal (ER) reaction channel, achieving a root-mean-square deviation of 0.120 eV for energies lower than 1 eV over reactants. A quasiclassical trajectory (QCT) dynamics study has been performed at several initial conditions: collision energies (0.01 ≤ Ecol ≤ 2.0 eV), incident angles (0, 45) and surface temperatures (100 ≤ Tsurf ≤ 900 K). Also quasithermal and hyperthermal ( = 5.2 eV) conditions were considered. Eley-Rideal reaction and O reflection were the main processes, remaining the formed O2 molecules translationally and internally excited via the ER process. The calculated polar scattering angle distribution of hyperthermal atomic oxygen colliding onto a clean graphite surface matches better the experimental one for O/O2 mixtures impinging on HOPG than those obtained for O colliding onto an O-preadsorbed surface.
Note: Versió postprint del document publicat a: https://doi.org/10.1021/jp300904p
It is part of: Journal of Physical Chemistry C, 2012, vol. 116, num. 24, p. 13092-13103
URI: http://hdl.handle.net/2445/163105
Related resource: https://doi.org/10.1021/jp300904p
ISSN: 1932-7447
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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