Abstract:<p>Here, we devise and validate a
general method to predict the atomistic structure of the metal-ligand interface
of thiol-stabilized gold nanoparticles Au<sub>x</sub>(SR)<sub>y</sub> by using
information about gold-thiol chemical bonding in a set of reference structures
documented from experiments. Our method is successful in predicting the
observed Au-S interfacial structure for a range of different Au<sub>x</sub>(SR)<sub>y</sub> particles
with (x,y) = (3… Show more
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