Abstract:Interfaces between metals and organic materials play
an essential
role in molecular surface science, photovoltaics, or molecular electronics.
Modeling the evolution of interface geometry over sufficiently long
timescales requires an accurate parameterization of the relevant metal–molecule
interactions. Here, we describe a method for calculating interface
parameters from reference density functional theory calculations of
small metal–molecule complexes. We apply this method to develop
a parameter set for a seri… Show more
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