Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)
Abstract
Femtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is explored 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 reflect 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, enable us to understand the large coverage dependence of the desorption yields observed in experiments.
- Authors:
-
[3]
- Ikerbasque – Basque Foundation for Science, Donostia-San Sebastián (Spain). Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU); Donostia International Physics Center (DIPC) (Spain)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Univ. of the Basque Country, Donostia (Spain). Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU); Ikerbasque – Basque Foundation for Science, Donostia-San Sebastián (Spain). Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU); Donostia International Physics Center (DIPC) (Spain)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1581956
- Report Number(s):
- BNL-213502-2020-JAAM
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US2100806
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 24; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Citation Formats
Alducin, Maite, Camillone, Nicholas, Hong, Sung-Young, and Juaristi, J. Iñaki. Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111). United States: N. p., 2019.
Web. doi:10.1103/PhysRevLett.123.246802.
Alducin, Maite, Camillone, Nicholas, Hong, Sung-Young, & Juaristi, J. Iñaki. Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111). United States. https://doi.org/10.1103/PhysRevLett.123.246802
Alducin, Maite, Camillone, Nicholas, Hong, Sung-Young, and Juaristi, J. Iñaki. Tue .
"Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)". United States. https://doi.org/10.1103/PhysRevLett.123.246802. https://www.osti.gov/servlets/purl/1581956.
@article{osti_1581956,
title = {Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)},
author = {Alducin, Maite and Camillone, Nicholas and Hong, Sung-Young and Juaristi, J. Iñaki},
abstractNote = {Femtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is explored 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 reflect 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, enable us to understand the large coverage dependence of the desorption yields observed in experiments.},
doi = {10.1103/PhysRevLett.123.246802},
journal = {Physical Review Letters},
number = 24,
volume = 123,
place = {United States},
year = {2019},
month = {12}
}
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Works referencing / citing this record:
Vibrational response and motion of carbon monoxide on Cu(100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction
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- Scholz, Robert; Lindner, Steven; Lončarić, Ivor
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