Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces

C. L. Box, Y. Zhang, R. Yin, B. Jiang, R. J. Maurer, JACS Au 1, 164-173 (2020)

"Vibrational state-to-state scattering of NO on Au(111) provides a testing ground for developing various nonadiabatic theories, including electronic friction theory. This system is often cited as the prime example for the breakdown of electronic friction theory, a very efficient model accounting for dissipative forces on metal-adsorbed molecules due to the creation of electron-hole-pair excitations in the metal. Here we present a comprehensive quantitative analysis of the performance of molecular dynamics with electronic friction (MDEF) in describing vibrational state-to-state scattering of NO on Au(111) and connect directly to fundamental approximations. Our analysis provides a firm baseline for the future development of nonadiabatic dynamics methods to tackle problems in surface chemistry and photocatalysis."