Functionalization of Diazomethyl Aromatic Compounds onto Single Wall Carbon Nanotubes: A DFT Study

Density functional theory calculation (DFT) was carried out to study the functionalization of diazomethyl aromatic compounds, i.e., diazomethyl benzene, diazomethyl naphthalene, diazomethyl anthracene and diazomethyl pyrene onto (5,5) single-walled carbon nanotube (SWCNT) in both the perpendicular and parallel directions of the tube axis. All of computed binding energies are found to be negative value implying exothermic reaction. Functionalization in the perpendicular direction shows higher binding strength than that of the parallel direction. In addition, all of functionalizations can improve conductivity and solubility properties of SWCNT.