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Title: Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)

Journal Article · · Physical Review Letters
 [1];  [2];  [2]; ORCiD logo [3]
  1. 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)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. 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)

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.

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
SC0012704
OSTI ID:
1581956
Report Number(s):
BNL--213502-2020-JAAM
Journal Information:
Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 24 Vol. 123; ISSN 0031-9007; ISSN PRLTAO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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