Molecular dynamical modelling of endohedral fullerenes formation in plasma

A. S. Fedorov; E. A. Kovaleva; T. A. Lubkova; Z. I. Popov; A. A. Kuzubov; M. A. Visotin; S. Irle

doi:10.1088/1757-899X/110/1/012078

Molecular dynamical modelling of endohedral fullerenes formation in plasma

A. S. Fedorov, E. A. Kovaleva, T. A. Lubkova, Z. I. Popov, A. A. Kuzubov, M. A. Visotin, S. Irle

Research output: Contribution to journal › Conference article › peer-review

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.

Original language	English
Article number	012078
Journal	IOP Conference Series: Materials Science and Engineering
Volume	110
Issue number	1
DOIs	https://doi.org/10.1088/1757-899X/110/1/012078
State	Published - Feb 23 2016
Externally published	Yes
Event	11th International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials 2015, RTEP 2015 - Tomsk, Russian Federation Duration: Aug 31 2015 → Sep 10 2015

Funding

Funders	Funder number
Japan Society for the Promotion of Science	26410013

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10.1088/1757-899X/110/1/012078

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title = "Molecular dynamical modelling of endohedral fullerenes formation in plasma",

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.",

author = "Fedorov, {A. S.} and Kovaleva, {E. A.} and Lubkova, {T. A.} and Popov, {Z. I.} and Kuzubov, {A. A.} and Visotin, {M. A.} and S. Irle",

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doi = "10.1088/1757-899X/110/1/012078",

language = "English",

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TY - JOUR

T1 - Molecular dynamical modelling of endohedral fullerenes formation in plasma

AU - Fedorov, A. S.

AU - Kovaleva, E. A.

AU - Lubkova, T. A.

AU - Popov, Z. I.

AU - Kuzubov, A. A.

AU - Visotin, M. A.

AU - Irle, S.

PY - 2016/2/23

Y1 - 2016/2/23

N2 - 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.

AB - 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.

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U2 - 10.1088/1757-899X/110/1/012078

DO - 10.1088/1757-899X/110/1/012078

M3 - Conference article

AN - SCOPUS:84971602492

SN - 1757-8981

VL - 110

JO - IOP Conference Series: Materials Science and Engineering

JF - IOP Conference Series: Materials Science and Engineering

IS - 1

M1 - 012078

T2 - 11th International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials 2015, RTEP 2015

Y2 - 31 August 2015 through 10 September 2015

ER -

Molecular dynamical modelling of endohedral fullerenes formation in plasma

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