A Simple, Accurate Model
for Alkyl Adsorption on Late
Transition Metals
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Abstract
A simple model that predicts the adsorption energy of
an arbitrary
alkyl in the high-symmetry sites of late transition metal fcc(111)
and related surfaces is presented. The model makes predictions based
on a few simple attributes of the adsorbate and surface, including
the d-shell filling and the matrix coupling element, as well as the
adsorption energy of methyl in the top sites. We use the model to
screen surfaces for alkyl chain-growth properties and to explain trends
in alkyl adsorption strength, site preference, and vibrational softening
