p Karimi - Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۵۳۸-۹۸۶۱۵, Zabol, Iran, ۲Department of Chemistry, Computational Quantum
a Ebrahimi - Chemistry Laboratory, University of Sistan & Baluchestan, P.O. Box ۹۸۱۳۵-۶۷۴, Zahedan, Iran

An armchair (4,4) graphene sheet has rolled up to build single-walled carbon nanotube fragments (SWCNTFs) by computational quantum chemistry methods. Noncovalent π-π stacking interactions of the benzene molecule 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) were considered. Structural parameters, effects of aromaticity, and charge transfer (CT) on the binding energies of all complexes have been gauged. Results indicate that partially localization of the π electron clouds of SWCNTFs enhances strength of the π-π stacking interactions and these materials have important role in biomedical applications such as in cancer therapy.

π-π stacking, graphene sheet, aromaticity, charge transfer, π electron cloud