The growth process of metallofullerene was studied by the use of the molecular dynamics method. Based on density functional theory (DFT) calculations of various forms of small clusters MCn and M-n (M = La, Sc, Ni), multi-body classical potential functions for M-C and M-M interactions were constructed with the Morse term and the Coulomb term as functions of the coordinate number of a metal atom. The clustering process, starting from 500 isolated carbon atoms and 5 metal atoms, was simulated under a controlled temperature condition, T-c = 3000 K. When La atoms were applied, the stable open-cap structure surrounding the La atom resulted in the lanthanum-containing caged cluster. For the Sc-C system, the host carbon clusters were not affected as much as they were in the La-C case, because of the weaker Coulomb interaction. The precursor Sc atom was encapsulated in the host cage at the final stage of the growth process. For the Ni-C system, the precursor clusters were similar to those in Sc-C system, although the Ni atom finally stayed on the face of a large ring of the caged structure.
Yamaguchi, Y., & Maruyama, S. (1999). A molecular dynamics study on the formation of metallofullerene. European Physical Journal D, 9(1–4), 385–388. https://doi.org/10.1007/s100530050462