Mechanisms of perylene pre-nucleation on Ni(111) and SiO2(0001) surfaces
Abstract
Organic semiconductor thin films are crucial for next-generation electronics, yet their early-stage nucleation on inorganic substrates is poorly understood. We employ reactive molecular dynamics simulations to study the pre-nucleation (clustering) of perylene on Ni(111) and SiO2(0001). Strong chemisorption on Ni(111) stabilizes a flat-lying wetting layer (Stranski–Krastanov mode), whereas weak adhesion and strong π–π cohesion on SiO2(0001) directly yield vertically oriented 3D islands (Volmer–Weber mode). Thermodynamic analysis of cohesive energy and molar Gibbs free energy quantitatively supports these transitions, providing a predictive framework for designing stable organic–inorganic interfaces.
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