2016/07/18 by Øyvind Borck, Elsebeth Schröder · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Adsorption #Atomic physics #Benzene #Binding energy #Carbon Nanotubes in Composites #Carbon fibers #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Graphene #Graphene and Nanomaterials Applications #Graphene research and applications #Materials science #Mesitylene #Molecule #Nanotechnology #Organic chemistry #Physical chemistry #Physics #Physisorption #physics.chem-ph #physics.comp-ph #van der Waals force
paper · pdf · doi:10.1016/j.susc.2017.06.012
7 pages, 1 supplementary file with figures of adsorption configurations and energies
arxiv created 2016/07/18 · openalex publication_date 2017/06/21 · arxiv updated 2017/08/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as an idealized model for the carbon in active carbon filters. The molecules are studied in a number of positions and orientations relative graphene, using density functional theory with the van der Waals functional vdW-DF. We focus on the vdW-DF1 and vdW-DF-cx functionals, and find that the binding energy of the molecules on graphene grows linearly with the number of methyl groups, at the rate of 0.09 eV per added methyl group.