INITIAL STAGES OF PERYLENE PRENUCLEATION ON VARIOUS SUBSTRATES
Understanding the clustering of perylene on surfaces as a prenucleation stage is crucial for organic electronics. This work investigates the influence of different surfaces on the initial organization of perylene. Molecular dynamics (MD) simulations, using the LAMMPS package and the ReaxFF potential, were employed to study the adsorption and clustering of perylene on Si(100){2×1}, Ni(111), and Ni(331) surfaces. The results demonstrate that perylene adsorption varies significantly depending on the surface: alignment along rows (Si(100){2×1}), a planar configuration (Ni(111)), and diverse orientations (Ni(331)). These adsorption regimes, dictated by the surface structure, influence prenucleation. The study highlights the crucial role of surface structure in determining prenucleation during perylene nanocrystal growth, laying a fundamental basis for designing organic nanostructures.
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