First-principles full-dimensional modelling of vibrational energy transfer of molecule scattering from metal surfaces.

ABSTRACT: Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an extensively-studied benchmark like NO scattering from Au(111), remains far from complete. To fully disentangle different energy transfer channels, we develop a first-principles nonadiabatic dynamical model that incorporates explicitly all degrees of freedom and the interfacial electron transfer. Our simulations successfully reproduce most experimental observations on vibrational relaxation and excitation of NO molecules under varying initial conditions. The observed steric effect varying with the initial vibrational state is understood by the change of orientational d

SUBMITTER: Meng G 

PROVIDER: S-EPMC12657898 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature