A molecular dynamics study on the formation of metallofullerene

The growth process of metal-containing fullerene was studied by using the molecular dynamics method. Based on DFT calculations of small clusters MCn (M: La, Sc, Ni) and M-n (hl = La, Sc, Ni), a multi-body potential functions for M-C and M-M interactions were constructed with Morse-type and Coulomb terms. The clustering process starting from isolated 500 carbon and 5 metal atoms was simulated under the controlled temperature condition at 3000 It. When La atoms were applied, the stable open-cap structure surrounding the La atom resulted in the I,a-containing caged cluster. For Sc-C and NI-C systems, structures of host carbon clusters were: not largely affected bq metal atoms. The Sc atom was completely encapsulated in the caged structure :at the final stage of the growth process, while the Ni atom stayed at the open edge of the cage.