Impact of the Chirality and Curvature of Carbon Nanostructures on Their Interaction with Aromatics and Amino Acids

摘要: Understanding noncovalent interactions on the surfaces of carbon nanostructures (CNSs) is fundamental importance and also has implications in nano- biotechnology. The aromatic compounds such as benzene, naphthalene, amino acids with CNSs varying diameter, chirality, curvature were systematically explored by using density functional theory. Planar graphene exhibits stronger binding affinity than curved nanotubes (CNTs), whereas zigzag CNTs appear to show armchair CNTs. For hydrocarbons, there exist two competing modes, namely, π–π stacking CH⋅⋅⋅π interactions, which bring motifs into parallel perpendicular dispositions respect CNSs, respectively. Our results reveal that override cases. However, case acids, can simultaneously along a range other including CH⋅⋅⋅π. polarizability HOMO energy found be key factors determine energies. HOMO–LUMO gaps undisturbed functionalization molecules.