Xuexun Lu ; Nils Hertl ; Sara Oregioni ; Riley Preston ; Samuel L. Rudge ; Michael Thoss ; Rocco Martinazzo ; Reinhard J. Maurer
J. Chem. Phys. 164, 024707 (2026)
“Collisions of atoms and molecules with metal surfaces generate nonadiabatic electronic excitations, driving energy loss, inelastic scattering, and sticking. Mixed quantum-classical dynamics methods, like molecular dynamics with electronic friction, capture these effects for metals. For semiconductors, however, electronic friction fails. Here, we present a first-principles Haldane–Anderson Hamiltonian model for hydrogen scattering on Ge(111)c(2×8) and show with surface hopping and Ehrenfest simulations that nonadiabatic energy dissipation occurs only when the atom’s kinetic energy exceeds the substrate bandgap, in agreement with experiments. “