Molecular dynamical modelling of endohedral fullerenes formation in plasma
URI (for links/citations):
https://elib.sfu-kras.ru/handle/2311/28038Date:
2016Journal Name:
IOP Conf. Series: Materials Science and EngineeringJournal Quartile in Scopus:
без квартиляBibliographic 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. — .Abstract:
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.