Chemical functionalization and modification of carbon nanotubes through ion bombardment

Abstract

Classical molecular dynamics simulations have been performed to investigate the chemical functionalization of single-walled (SWNT) and double-walled carbon nanotubes (DWNT) through CH3+ ion bombardment at 10, 45, and 80 eV. The simulations show that the process is highly efficient and that chemical functionalization occurs at every incident ion energy considered. However, significant differences in the response of the SWNTs and DWNTs are predicted from the simulations. At 45 and 80 eV defect formation and cross-linking between nearby nanotubes occurs. These new defect structures could substantially alter the mechanical and electrical properties of nanotubes