Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.1016/j.carbon.2021.12.040

Ключевые слова: density functional based tight binding, density functional theory, endohedral metallofullerenes, fullerite, pressure induced phase transformation

Аннотация: In this work, through the technology of producing endohedral metallofullerene in macroscopic quantities, the process of pressure polymerization of Sc2C2@C82 and their mechanical properties have been investigated in detail using a set of experimental and theoretical methods. The crucial role of endohedral atoms is demonstrated by coПоказать полностьюmparison with pristine fullerenes. It is shown that the embedding of Sc2C2 complex inside a fullerene significantly facilitates the polymerization process which finally leads to the highly rigid material at high pressures. © 2021 Elsevier Ltd

Журнал: Carbon

Выпуск журнала: Vol. 189

Номера страниц: 37-45

ISSN журнала: 00086223

Издатель: Elsevier Ltd

• Erohin S.V. (Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation, National University of Science and Technology MISiS, Leninskiy prospect 4, Moscow, 119049, Russian Federation)
• Churkin V.D. (Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation, Moscow Institute of Physics and Technology, Institute lane 9, Dolgoprudniy, Moscow region, Russian Federation)
• Vnukova N.G. (Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation, Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation)
• Visotin M.A. (Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation, Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation)
• Kovaleva E.A. (Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation, Tomsk State University, Tomsk, 634050, Russian Federation)
• Zhukov V.V. (Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation, National University of Science and Technology MISiS, Leninskiy prospect 4, Moscow, 119049, Russian Federation, Moscow Institute of Physics and Technology, Institute lane 9, Dolgoprudniy, Moscow region, Russian Federation)
• Antipina L.Y. (Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334, Russian Federation)
• Tomashevich Y.V. (Institute of Chemistry and Chemical Technology, FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation)
• Mikhlin Y.L. (Institute of Chemistry and Chemical Technology, FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation)
• Popov M.Y. (Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation, National University of Science and Technology MISiS, Leninskiy prospect 4, Moscow, 119049, Russian Federation, Moscow Institute of Physics and Technology, Institute lane 9, Dolgoprudniy, Moscow region, Russian Federation)
• Churilov G.N. (Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation, Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation)
• Sorokin P.B. (Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation, National University of Science and Technology MISiS, Leninskiy prospect 4, Moscow, 119049, Russian Federation, Moscow Institute of Physics and Technology, Institute lane 9, Dolgoprudniy, Moscow region, Russian Federation)
• Fedorov A.S. (Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation, Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation)

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