A Density Functional Theory Study of Chemical Functionalization of Carbon Nanotubes; Toward Site Selective Functionalization

Computational algorithms for fast-building 3D carbon nanotube models with defects

“…An interesting application of CNTs with defects involved nitrogen-doped carbon nanotubes used for C H activation [20,21]. Functionalized [22,23], or doped, nanotubes with a particular distribution of dopants can be useful in many fields and need to be further researched. DFT (density functional theory) calculations of small diameter (∼0.3 nm) nitrogen-containing carbon nanotubes suggested that they could possibly be used as a conducting material for electronic nanodevices [24].…”