Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces.

JUARISTI, I.; ALDUCIN, M.; DÍEZ MUIÑO, R.; BUSNENGO, H.F.; SALIN, A.

PHYSICAL REVIEW LETTERS

Año: 2008 vol. 100 p. 116102 - 116105

0031-9007

   We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive dynamics ofH2 on Cu(110) and N2 on W(110), including the six dimensionality of the process in the entire calculation.The interaction energy between molecule and surface is represented by an ab initio six-dimensionalpotential energy surface. Electron friction coefficients are calculated with density functional theory in alocal density approximation. Contrary to previous claims, only minor differences between the adiabaticand nonadiabatic results for dissociative adsorption are found. Our calculations demonstrate the validity ofthe adiabatic approximation to analyze adsorption dynamics in these two representative systems.