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http://hdl.handle.net/2445/163107
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DC Field | Value | Language |
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dc.contributor.author | Morón Tejero, Víctor | - |
dc.contributor.author | Martin-Gondre, Ludovic | - |
dc.contributor.author | Gamallo Belmonte, Pablo | - |
dc.contributor.author | Sayós Ortega, Ramón | - |
dc.date.accessioned | 2020-05-29T14:27:55Z | - |
dc.date.available | 2020-05-29T14:27:55Z | - |
dc.date.issued | 2012-09-17 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/2445/163107 | - |
dc.description.abstract | A quasiclassical trajectory dynamics study of molecular oxygen colliding over a free of defects and clean graphite (0001) surface has been performed with a recently published density functional theory based flexible periodic London-Eyring-Polanyi-Sato potential energy surface (PES). Although the PES was mainly constructed for describing accurately the recombination of atomic oxygen over an O-preadsorbed surface, here we show that this PES is also reliable to study the scattering of O2 over graphite surface. Thus, several initial conditions have been explored: collision energies (0.2 ≤ Ecol ≤ 1.2 eV), incident angles (0, 45), surface temperatures (100 ≤ Tsurf ≤ 900 K) and some rovibrational O2 levels (v = 0,1,2 and j = 1,17,25). The calculated polar scattering angular distributions are in good agreement with the experimental ones in a wide range of explored conditions. Moreover, the comparison with hyperthermal experimental data, which was unclear in a previous work, has been finally clarified. The effect of O2 (v,j) internal state on the scattering is very small. | - |
dc.format.extent | 7 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/jp3076996 | - |
dc.relation.ispartof | Journal of Physical Chemistry C, 2012, vol. 116, num. 40, p. 21482-21488 | - |
dc.relation.uri | https://doi.org/10.1021/jp3076996 | - |
dc.rights | (c) American Chemical Society , 2012 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Carboni | - |
dc.subject.classification | Energia | - |
dc.subject.classification | Col·lisions (Física) | - |
dc.subject.other | Carbon | - |
dc.subject.other | Energy | - |
dc.subject.other | Collisions (Physics) | - |
dc.title | Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 616091 | - |
dc.date.updated | 2020-05-29T14:27:56Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/242311/EU//PHYS4ENTRY | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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616091.pdf | 5.15 MB | Adobe PDF | View/Open |
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