Graphene-BN-organic nanoflake complexes: DFT, IGM and SAPT0 insights

Abstract Physical adsorption of a set of nine polyaromatic molecules and benzene derivatives on coronene, hexagonal boron nitride (h-BN), and two heterostructure models, mBNC and pBNC, was studied by using density functional theory (DFT), zeroth-order symmetry-adapted perturbation theory (SAPT0), and independent gradient model (IGM) calculations to unveil particular qualities of their interactions. It was established that the heteroatoms embedding into the framework of coronene as an adsorbent introduces changes in its behavior. Moreover, the substitution of the central ring of coronene with a boron nitride moiety adds extra selectivity to adsorption. Decomposition of the total adsorption energy (Ead) obtained by the SAPT0 method was classified as consisting mainly of the dispersion energy term (Edisp), which contributes dramatically (nearly 70%) to the total attractive energy. The least significant one is the induced energy term (Eind), which adds only 5–8% to the attractive interactions. The contribution of the electrostatic (Eel) energy term (nearly 25%) falls between them. The present paper, which employs important model systems, can pave the way for practical implementations of heterostructures as adsorbents.