Ab initiomolecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces

D. Novko, M. Blanco-Rey, J. I. Juaristi, M. Alducin
2015 Physical Review B  
The relaxation dynamics of hot H, N, and N 2 on Pd(100), Ag(111), and Fe(110), respectively, is studied by means of ab initio molecular dynamics with electronic friction. This method is adapted here to account for the electron density changes caused by lattice vibrations, thus treating on an equal footing both electron-hole (e-h) pair and phonon excitations. We find that even if the latter increasingly dominate the heavier is the hot species, the contribution of e-h pairs is by no means
more » ... le in these cases because it gains relevance at the last stage of the relaxation process. The quantitative details of energy dissipation depend on the interplay of the potential energy surface, electronic structure, and kinetic factors.
doi:10.1103/physrevb.92.201411 fatcat:amegvpk4b5feblxgatyoooaccm