Comparison between gas phase and solvent media for π-π stacking interactions on graphene and single-walled carbon nanotubes

Abstract

Theoretical methods were used to make single-walled carbon nanotube fragments (SWCNTFs) from a graphene sheet in gas phase and solvent media. Noncovalent π-π stacking interactions of aromatic molecule benzene with the central rings of SWCNTFs have been investigated. The binding energies of the π-π stacked benzene-SWCNTF complexes versus R (true strain parameter) change in three brands in gas phase. Results indicate that partially localization of the π electron clouds of SWCNTFs in gas phase enhances strength of the π-π stacking interactions in some cases. However, binding energies of the above mentioned complexes change on a regular basis with R in solvent media. It seems that localization of the π electron clouds of SWCNTFs hasn’t any contribution in enhancement of the π-π stacking binding energy values in the presence of solvent water.