C hlorine A dsorption on Fuller ene: A Density Functional Th eory Stud y

One of the most interesting discoveries o f the last tw o decades i s fullerene as a new form of carbo n phase. Computational chemistry methods ca n be used t o analysis of nano mat erials. Developments in electronic structure m ethods, in particular in density functional theory (DFT), with th e continuo us increase of availa ble compu ting capacities to deliver unpre cedented power to com putational experiments on atomistic level[۱,۲]. Robustne ss of DFT makes this te chnique the method of choice in as sisting the design and de velopment of the next generation of devices for nanoscale applications. The purpose of this investigation is to un derstand the nature of the interactio n of chlorine with differ ent sites at f ullerene surface.