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arXiv · 1905.07534

Adiabatic and Nonadiabatic Energy Dissipation during Scattering of Vibrationally Excited CO from Au(111)

Meng Huang·Xueyao Zhou·Yaolong Zhang·Linsen Zhou·Maite Alducin·Bin Jiang·Hua Guo
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Abstract

A 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 simulation 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 energy dissipation of physisorbed CO is slow, due to weak coupling with both the phonons and electron-hole pairs, its access to the chemisorption well facilitates fast vibrational relaxation of CO through nonadiabatic coupling with surface electron-hole pairs.

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Meng Huang, Xueyao Zhou, Yaolong Zhang, Linsen Zhou, Maite Alducin, Bin Jiang, Hua Guo. 2019-05-18. Adiabatic and Nonadiabatic Energy Dissipation during Scattering of Vibrationally Excited CO from Au(111). https://doi.org/10.1103/physrevb.100.201407

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