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Analysis of intermolecular interactions of<i>n</i>-perfluoroalkanes with circumcoronene using dispersion-corrected DFT calculations: comparison with those of<i>n</i>-alkanes

Yoshihiro Kikkawa, Seiji Tsuzuki

2023Physical Chemistry Chemical Physics15 citationsDOI

Abstract

Dispersion-corrected DFT calculations quantitatively revealed the interactions of n -alkanes and n -perfluoroalkanes with circumcoronene as the models of molecular adsorption on graphite.

Topics & Concepts

ChemistryAdsorptionLondon dispersion forceSteric effectsMoleculeHexaneIntermolecular forceDispersion (optics)Density functional theoryPhysical chemistryComputational chemistryCrystallographyChemical physicsvan der Waals forceStereochemistryOrganic chemistryPhysicsOpticsSurface Chemistry and CatalysisMolecular Junctions and NanostructuresAdvanced Chemical Physics Studies
Analysis of intermolecular interactions of<i>n</i>-perfluoroalkanes with circumcoronene using dispersion-corrected DFT calculations: comparison with those of<i>n</i>-alkanes | Litcius