Molecular dynamical modelling of endohedral fullerenes formation in plasma
URI (for links/citations):http://elib.sfu-kras.ru/handle/2311/28038
Fedorov, A. S.
Kovaleva, E. A.
Lubkova, T. A.
Popov, Z. I.
Kuzubov, A. A.
Visotin, M. A.
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Journal Name:IOP Conf. Series: Materials Science and Engineering
Journal Quartile in Scopus:без квартиля
Bibliographic Citation:Fedorov, A. S. Molecular dynamical modelling of endohedral fullerenes formation in plasma [Текст] / A. S. Fedorov, E. A. Kovaleva, T. A. Lubkova, Z. I. Popov, A. A. Kuzubov, M. A. Visotin, S. Irle // IOP Conf. Series: Materials Science and Engineering. — 2016. — Т. 110. — .
The initial stages of fullerene and endohedral metallofullerene (EMF) synthesis in carbon-helium plasma at 1500 K and 2500 K have been simulated with quantum chemical molecular dynamics (MD) based on density-functional tight-binding (DFTB). The cases of formation of large (>100 atoms) sp2-carbon clusters with scandium atoms inside were observed. These clusters are considered as precursors of fullerenes or EMFs, and thus it is shown that formation of EMFs can be explained within the framework of "shrinking hot giant" mechanism. Also, the dependence of formation rates on plasma parameters, including temperature, buffer gas and metal atoms concentrations, has been studied.