Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene

摘要: Abstract We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine ( F1 ) and its derivatives F2 – F4 ). MP2 DFT/M05-2X quantum-chemical methods are used to determine the structures interaction energies complexes formed with zigzag(10,10) armchair(6,6) nanotubes. The calculations show that for small diameter nanotubes binding zigzag stronger than armchair But above 1.4 nm become larger Experimental measurements demonstrates ratio integral intensity resonance Raman bands assigned RBM modes semiconducting metallic increases supernatant SWCNT: (1,2,3-triazole-[4,5- d ]-phenazine) hybrids solved in 1-Methyl-2-pyrrolidone compared this sediment samples. It can be separating SWCNTs different electron-conduction types.