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CO Stretch Vibration Lives Long on Au(111) (CROSBI ID 260819)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Lončarić, Ivor ; Alducin, M. ; Juaristi, J. I. ; Novko, Dino CO Stretch Vibration Lives Long on Au(111) // Journal of physical chemistry letters, 10 (2019), 5; 1043-1047. doi: 10.1021/acs.jpclett.9b00069

Podaci o odgovornosti

Lončarić, Ivor ; Alducin, M. ; Juaristi, J. I. ; Novko, Dino

engleski

CO Stretch Vibration Lives Long on Au(111)

Measured lifetimes of the CO internal stretch mode on various metal surfaces routinely lie in the picosecond regime. These short vibrational lifetimes, which are actually reproduced by current first-principles nonadiabatic calculations, are attributed to the rapid vibrational energy loss that is caused by the facile excitation of electron–hole pairs in metals. However, this explanation was recently questioned by the huge discrepancy that exists for CO on Au(111) between the experimental vibrational lifetime that is larger than 100 ps and the previous theoretical predictions of 4.8 and 1.6 ps. Here, we show that the state-of- the- art nonadiabatic theory does reproduce the long CO lifetime measured in Au(111) provided the molecule–surface interaction is properly described. Importantly, our new results confirm that the current understanding of the adsorbates’ vibrational relaxation at metal surfaces is indeed valid.

density functional perturbation theory ; van der Waals functionals

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Podaci o izdanju

10 (5)

2019.

1043-1047

objavljeno

1948-7185

10.1021/acs.jpclett.9b00069

Povezanost rada

Fizika

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