Mapping the molecular electrostatic potential of carbon nanotubes

Abstract

Because of the emerging applications of carbon nanotubes, the understanding of surface properties is still a hot topic of research. This work is conducted to map the electrostatic potential ESP of carbon nanotubes (CNT). CNT and their ZnO and CuO decorated structures are subjected to DFT calculations at B3LYP/6-31g*. Through the ESP the possible sites of electrophilic or nucleophilic attack can easily be identified. So that, ESP expresses the ability of the given CNT to interact with its surrounding through its surface by forming bonding and/or forming surface interactions and could be a perfect index for reactivity of CNT. The mapping contours of the studied structures and the total surface indicated that the distribution of charges and the electrostatic contour is affected by decoration which dedicated the decorated CNT for many applications.