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Fedorov, A S; Popov, Z I; Kovaleva, E A; Lubkova, T A; Kuzubov, A A; Visotin, M A; Irle, S, E-mail: visotin.maxim@gmail.com2016
AbstractAbstract
[en] 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) sp"2-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. (paper)
Source
RTEP2015: International scientific conference on radiation-thermal effects and processes in inorganic materials 2015; Tomsk (Russian Federation); 31 Aug - 10 Sep 2015; Available from http://dx.doi.org/10.1088/1757-899X/110/1/012078; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Literature Type
Conference
Journal
IOP Conference Series. Materials Science and Engineering (Online); ISSN 1757-899X;
; v. 110(1); [5 p.]

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