Mapping the molecular electrostatic potential of fullerene

Abstract

© 2019 National Information and Documentation Center (NIDOC). FULLERENE (C60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C60. C60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively. The studied structures calculated at density functional theory level at B3LYP/6-31g∗. Electrostatic potential ESP is a perfect indication and identification for possible sites representing the electrophilic and/or nucleophilic attack. Throughout the ESP, it is easy to map then drive the ability of the studied fullerene for reactivity through the interaction with its surrounding structures by forming bonding and/or forming surface. The ESP in this work is utilized as a test for reactivity. The mapped contours of the studied C60 and its decorated structures show that, the distribution of charges and the electrostatic contour affected by decoration, which dedicated the decorated C60 for several applications.