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Title

Adiabatic and nonadiabatic energy dissipation during scattering of vibrationally excited CO from Au(111)

AuthorsHuang, Meng; Zhou, Xueyao; Zhang, Hong; Zhou, Linsen; Alducin Ochoa, Maite ; Jiang, Bin; Guo, Hua
Issue Date25-Nov-2019
PublisherAmerican Physical Society
CitationPhysical Review B 100(20): 201407(R) (2019)
AbstractA high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulations of the recent experiment on scattering of vibrationally excited CO from Au(111). Trapping in a physisorption well is observed to increase with decreasing incidence energy. While the energy dissipation of physisorbed CO is slow, due to weak coupling with both the phonons and electron-hole pairs, the access of the impinging CO to the chemisorption well facilitates its fast vibrational relaxation through nonadiabatic coupling with surface electron-hole pairs. The latter is proposed as a mechanism for the experimentally observed fast as well as slow components of the CO(ν=1) product.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.100.201407
URIhttp://hdl.handle.net/10261/209508
Identifiersdoi: 10.1103/PhysRevB.100.201407
e-issn: 2469-9969
issn: 2469-9950
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