  A computational approach for predictive simulations of the nanoscale
morphology in the early steps of the formation of the interface between metals
and organic molecular semiconductors is presented. Despite the relevance of the
metal-molecule junction for the development of electronic applications,
structural details at the interface are often difficult to assess. Our
approach, based on the integration of density functional theory with methods
for the simulation of growth dynamics, allows to unravel the structural details
of the formation of gold aggregates onto molecular materials. Simulations are
applied to investigations of the initial steps in the formation of gold
clusters at the interface with prototypical p-type and n-type organic molecular
semiconductors. Results show a striking correlation between the morphology of
the metal-organic interface, the details of the molecular structure and the
peculiar metal-molecule interaction, also highlighting the role of fabrication
conditions.
