Mechanistic Insights into Non-Adiabatic Interband Transitions on a
Semiconductor Surface Induced by Hydrogen Atom Collisions
Mechanistic Insights into Non-Adiabatic Interband Transitions on a
Semiconductor Surface Induced by Hydrogen Atom Collisions
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based on time-dependent evolution of Kohn-Sham orbitals and a classical path approximation. Our results suggest that facile non-adiabatic transitions occur selectively at …