Theoretical Study of Addition Reaction of Carbene and Zigzag Single-walled Carbon Nanotube

Document Type : Research Paper




The reaction mechanism between (H2C) and (7, 0), zigzag single-walled carbon nanotubes
(ZSWCNTs) on two different orientation of C-C have been studied by semi empirical AM!
method. The activation barriers of (H2C) adding to (7, 0) ZSWCNT are computed and compared.
The effects of diameters of zigzag SWCNT on their binding energies were studied