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Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss
journal contribution
posted on 2015-12-16, 23:48 authored by Michele Pavanello, Daniel J. Auerbach, Alec M. Wodtke, Maria Blanco-Rey, Maite Alducin, Geert-Jan KroesNonadiabatic energy transfer from
the translational motion (T) of a molecule impinging
on metal surface to the metal’s
electrons may determine whether the molecule can lose enough energy
to adsorb or react. Although it is thus relevant to heterogeneous
catalysis, little is known about the strength of the coupling of T to electron hole pair (ehp) excitation. We present adiabatic
ab initio molecular dynamics (AIMD) predictions of the scattering
of 5 eV H-atoms from Cu and Au surfaces. Calculations of angularly
resolved scattering reveal experimentally realizable conditions where
only about 2% of the incidence energy is lost to the metal’s
phonons. Under these conditions, measurements of the translational
energy loss should be able to determine the magnitude of any additional
energy loss due to ehp excitation, information that is very valuable
to the development of accurate theoretical descriptions of T→ehp coupling.