Ab Initio Simulation of the Spin Transition during Chemisorption: $\mathrm{H}/\mathrm{Al}(111)$

Ab Initio Simulation of the Spin Transition during Chemisorption: $H / Al (111)$

M. Lindenblatt and E. Pehlke

Phys. Rev. Lett. 97, 216101 – Published 20 November 2006

Abstract

Electronically nonadiabatic effects during the chemisorption of hydrogen atoms on an Al(111) surface are simulated ab initio using time-dependent density-functional theory for the electrons in combination with Ehrenfest dynamics for the nuclei. Strongly nonadiabatic effects close to the spin transition of the H atom are identified, and the dissipated energy as well as the electron-hole pair excitation spectra are calculated. The recent Newns-Anderson–model approach by Mizielinski et al. is confirmed. The simulations illustrate the physical processes that contribute to internal exoelectron emission.