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

Abstract

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