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Theoretical study of the effects of structure and localization of the ð electron clouds of single-walled carbon nanotubes on the ð-ð stacking interactions

Pouya Karimi, Mahmoud Sanchooli

An armchair (4,4) graphene sheet has been rolled up to build single-walled carbon nanotube fragments (SWCNTFs) by computational quantumchemistry methods. Noncovalent ð-ð stacking interactions of the benzene molecule with the central rings of SWCNTFs have been investigated. The binding energies of the ð-ð stacked benzene-SWCNTF complexes versus R (true strain parameter) change in three brands. Structural parameters, electron charge density values at the bond and ring critical points of all SWCNTFs and ð-ð stacked complexes were studied.Also, effects of aromaticity and charge transfer (CT) on the binding energies were gauged. Results indicate that partially localization of the ð electron clouds of SWCNTFs enhances strength of the ð-ð stacking interactions in some cases. Thus, changing the ð electron clouds of SWCNTs improves noncovalent functionalization of these materials through the ð-ð stacking interactions, which has an important role in biomedical applications such as in cancer therapy.