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Title

Electrons and phonons cooperate in the Laser-Induced desorption of CO from Pd(111)

AuthorsAlducin Ochoa, Maite ; Camillone, Nicholas; Hong, Sung-Young; Juaristi Oliden, Joseba Iñaki
Issue Date13-Dec-2019
PublisherAmerican Physical Society
CitationPhysical Review Letters 123(24): 246802 (2019)
AbstractFemtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is investigated with ab initio molecular dynamics with electronic friction that incorporates effects due to the excited electronic and phononic systems, as well as out-of-phase coadsorbate interactions. Our simulations show evidence of an important electron-phonon synergy in promoting CO desorption that has largely been neglected in other similar systems. At the saturated coverage of 0.75 ML, effects due to CO-CO interadsorbate energy exchange are also important. Our dynamics simulations, in concert with site-specific desorption energy calculations, allow us to understand the large coverage dependence of the desorption yields observed in experiments.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.123.246802
URIhttp://hdl.handle.net/10261/209597
DOI10.1103/PhysRevLett.123.246802
Identifiersdoi: 10.1103/PhysRevLett.123.246802
e-issn: 1079-7114
issn: 0031-9007
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