The Effect of Monovalent Functionalization on the Geometrical Properties of Zigzag Single-Walled Carbon Nanotubes

چکیده مقاله

Covalent side wall functionalization of carbon nanotubes has become a key issue for a variety of nanotube applications such as adsorbents [1], nanocomposites [2], solar cells [3] and drug delivery systems [4]. To attack the tubes framework one has to overcome the problem of low inherent reactivity of the tube. Various functional groups like amine, amide, hydroxyl, thiol, carboxylic acid and acyl chloride have successfully been attached to the tubes sidewall through addition reactions and applying common fairly harsh reaction conditions. Theoretically, little is known about the comparison of geometrical characteristics of covalent functionalization of carbon nanotubes. In this paper, we investigated the structural features of monovalent functionalization of single wall carbon nanotubes (SWCNTs).