Gas phase and solvent media study of the interactions of fluoride anion with graphene and single-walled carbon nanotubes

A graphene sheet has been rolled up to build single-walled carbon nanotube fragments (SWCNTFs) by computational quantum chemistry methods. Non-covalent anion-π interactions of the F- anion on the central rings of graphene and SWCNTFs were investigated. The binding energies of the graphene-F- and SWCNTF-F- complexes versus variation of true strain parameter (R) were studied. Structural parameters and effects of aromaticity on the binding energies of the binary complexes were gauged. Results show that increase of R is accompanied by increase of binding energies of the graphene-F- and SWCNTF-F- complexes in both gas phase and solvent media. However, binding energies of the complexes in the solvent media are less than those in gas phase. Indeed, decrease of aromaticity at central rings of graphene and SWCNTFs is accompanied by increase of binding energies of the graphene-F- and SWCNTF-F- complexes.

کلیدواژه ها:

anion-π ، graphene sheet ، electron charge density ، aromaticity ، π electron cloud