Side wall functionalization of carbon nanotube using MOPAC software.

Carbon nanotubes (CNTs) have become very popular in the last few decades because of their unique atomic configuration, mechanical, optical and electrical properties [1]. Functionalization of the carbon nanotube helps to modifyits electronic properties which change its overall charge configuration. This changed configuration of the charge can help to deliver drugs to different parts of the body using a nano-biological system. Also, the carbon nanotube's toxicity can be reduced by functionalization, using right structure (SWCNT/MWCNT), concentration, dose, extent of oxidation and other properties [2]. Functionalization is the process of attaching functional groups to any material. In this work we functionalized a single walled carbon nanotube with –NH2 functional group. A partial charge is created at the close vicinity of a carbon nanotube which modulated physico-chemical properties of the carbon nanotube. This induced charge is found to be very significant in comparison with the charge on the surface of the non-functionalized CNT. The induced charge is important from the point of view of applications of these carbon nanotubes in the nano sized drug-delivery systems. [ABSTRACT FROM AUTHOR]