Publications
No. of Publications: 50
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Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces
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, DOI: 10.1021/jacsau.0c00066 (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."
Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista, John C. Tully, Phys. Rev. B. 94, 115432 (2016)