The structure and
chemical composition are the key parameters influencing
the properties of organic thin films deposited on inorganic substrates.
Such films often display structures that substantially differ from
the bulk, and the substrate has a relevant influence on their polymorphism.
In this work, we illuminate the role of the substrate by studying
its influence on
para
-benzoquinone on two different
substrates, Ag(111) and graphene. We employ a combination of first-principles
calculations and machine learning to identify the energetically most
favorable structures on both substrates and study their electronic
properties. Our results indicate that for the first layer, similar
structures are favorable for both substrates. For the second layer,
we find two significantly different structures. Interestingly, graphene
favors the one with less, while Ag favors the one with more electronic
coupling. We explain this switch in stability as an effect of the
different charge transfer on the two substrates.
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