Molecular dynamical modelling of endohedral fullerenes formation in plasma

Описание

Тип публикации: доклад, тезисы доклада, статья из сборника материалов конференций

Конференция: International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials (RTEP); Tomsk, RUSSIA; Tomsk, RUSSIA

Год издания: 2016

Идентификатор DOI: 10.1088/1757-899X/110/1/012078

Ключевые слова: Atoms, Molecular dynamics, Quantum chemistry, Radiation effects, Scandium compounds, Density functional tight bindings, Endohedral fullerene, Endohedral metallofullerenes, Formation rates, Helium plasmas, Metal atoms, Plasma parameter, Quantum chemical molecular dynamics, Fullerenes

Аннотация: 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 insidПоказать полностьюe 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.

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Издание

Журнал: INTERNATIONAL SCIENTIFIC CONFERENCE ON RADIATION-THERMAL EFFECTS AND PROCESSES IN INORGANIC MATERIALS 2015 (RTEP2015)

Выпуск журнала: Vol. 110

ISSN журнала: 17578981

Место издания: BRISTOL

Издатель: IOP PUBLISHING LTD

Персоны

  • Fedorov A.S. (Kirensky Inst Phys, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia; Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Kovaleva E.A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Lubkova T.A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Popov Z.I. (Kirensky Inst Phys, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia; Natl Univ Sci & Technol MISiS, Moscow 119049, Russia)
  • Kuzubov A.A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Visotin M.A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Irle S. (Nagoya Univ, Grad Sch Sci, Dept Chem, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan)