James, Anto published the artcileModeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation, Quality Control of 191-07-1, the publication is Journal of Physical Chemistry A (2022), 126(22), 3472-3485, database is CAplus and MEDLINE.
Research on the development of theor. methodologies for modeling noncovalent interactions governing the adsorption of polycyclic aromatic hydrocarbons (PAHs) on graphene and other two-dimensional materials is being intensely pursued in recent times. Highly accurate empirical potentials have emerged as a viable alternative to first-principles calculations for performing large-scale simulations. Herein, we report exploration of the potential energy surfaces for the adsorption of cata-condensed and peri-condensed PAHs on graphynes (GYs) using the improved Lennard-Jones (ILJ) potential. Initially, the ILJ potential is parametrized against benchmark electronic structure calculations performed on a selected set of PAH-GY complexes using dispersion-corrected d. functional theory. The accuracy of the parametrization scheme is then assessed by a comparison of the adsorption features predicted from the ILJ potential with those computed using electronic structure calculations The potential energy profiles as well as the single point energy calculations and geometry reoptimizations performed on the min.-energy configurations predicted by the ILJ potential for a broader range of PAH-GY complexes provided a validation of the parametrization scheme. Finally, by an extrapolation of the PAH adsorption energies on various GYs, we estimated the interlayer cohesion energies for the van der Waals bilayer heterostructures of GYs with graphene to be in the range of 25-50 meV/atom.
Journal of Physical Chemistry A published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Quality Control of 191-07-1.
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https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
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