Insights into fullerene polymerization under the high pressure: The role of endohedral Sc dimer

被引：5

作者：

Erohin, S. V. ^{[1
,2
]}

Churkin, V. D. ^{[1
,3
]}

Vnukova, N. G. ^{[4
,5
]}

Visotin, M. A. ^{[4
,5
]}

Kovaleva, E. A. ^{[5
,6
]}

Zhukov, V. V. ^{[1
,2
,3
]}

Antipina, L. Yu. ^{[7
]}

Tomashevich, Ye. V. ^{[8
]}

Mikhlin, Yu. L. ^{[8
]}

Popov, M. Yu ^{[1
,2
,3
]}

Churilov, G. N. ^{[4
,5
]}

Sorokin, P. B. ^{[1
,2
,3
]}

Fedorov, A. S. ^{[4
,5
]}

机构：

[1] Technol Inst Superhard & Novel Carbon Mat, 7a Tsentralnaya St, Moscow, Russia

[2] Natl Univ Sci & Technol MISiS, Leninskiy Prospect 4, Moscow 119049, Russia

[3] Moscow Inst Phys & Technol, Inst Lane 9, Dolgoprudnyi, Moscow Region, Russia

[4] Siberian Fed Univ, Inst Engn Phys & Radio Elect, Krasnoyarsk, Russia

[5] Krasnoyarsk Sci Ctr SB RAS, Kirensky Inst Phys FRC KSC SB RAS, FSBSI Fed Res Ctr, Krasnoyarsk, Russia

[6] Tomsk State Univ, Tomsk 634050, Russia

[7] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

[8] Krasnoyarsk Sci Ctr SB RAS, Inst Chem & Chem Technol, FRC KSC SB RAS, FSBSI Fed Res Ctr, Krasnoyarsk, Russia

来源：

CARBON | 2022年 / 189卷

基金：

俄罗斯科学基金会;

关键词：

Endohedral metallofullerenes; Fullerite; Pressure induced phase transformation; Density functional theory; Density functional based tight binding; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; COMPLEX MATERIALS; SUPERHARD PHASE; RAMAN; C-60; SC-2-AT-C-84; SIMULATIONS; TRANSITION; ULTRAHARD;

D O I：

10.1016/j.carbon.2021.12.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, through the technology of producing endohedral metallofullerene in macroscopic quanti-ties, the process of pressure polymerization of Sc2C2@C-82 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 comparison 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. (C) 2021 Elsevier Ltd. All rights reserved.

引用

页码：37 / 45

页数：9

共 39 条

[1] Non-HPLC Rapid Separation of Metallofullerenes and Empty Cages with TiCl4 Lewis Acid [J].

Akiyama, Kazuhiko ;

Hamano, Tatsuyuki ;

Nakanishi, Yusuke ;

Takeuchi, Erina ;

Noda, Shoko ;

Wang, Zhiyong ;

Kubuki, Shiro ;

Shinohara, Hisanori .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2012, 134 (23) :9762-9767

[2] Properties and applications of superhard and ultrahard fullerites [J].

Blank, V ;

Buga, S ;

Dubitsky, G ;

Serebryanaya, N ;

Popov, M ;

Prokhorov, V .

PERSPECTIVES OF FULLERENE NANOTECHNOLOGY, 2002, :223-233

[3] IS C(60) FULLERITE HARDER THAN DIAMOND [J].

BLANK, V ;

POPOV, M ;

BUGA, S ;

DAVYDOV, V ;

DENISOV, VN ;

IVLEV, AN ;

MAVRIN, BN ;

AGAFONOV, V ;

CEOLIN, R ;

SZWARC, H ;

RASSAT, A .

PHYSICS LETTERS A, 1994, 188 (03) :281-286

[4] ULTRAHARD AND SUPERHARD CARBON PHASES PRODUCED FROM C-60 BY HEATING AT HIGH-PRESSURE - STRUCTURAL AND RAMAN STUDIES [J].

BLANK, VD ;

BUGA, SG ;

SEREBRYANAYA, NR ;

DENISOV, VN ;

DUBITSKY, GA ;

IVLEV, AN ;

MAVRIN, BN ;

POPOV, MY .

PHYSICS LETTERS A, 1995, 205 (2-3) :208-216

[5] High-pressure polymerized phases of C60 [J].

Blank, VD ;

Buga, SG ;

Dubitsky, GA ;

Serebryanaya, NR ;

Popov, MY ;

Sundqvist, B .

CARBON, 1998, 36 (04) :319-343

[6] Phase diagram of carbon and the factors limiting the quantity and size of natural diamonds [J].

Blank, Vladimir D. ;

Churkin, Valentin D. ;

Kulnitskiy, Boris A. ;

Perezhogin, Igor A. ;

Kirichenko, Alexey N. ;

Denisov, Viktor N. ;

Erohin, Sergey V. ;

Sorokin, Pavel B. ;

Popov, Mikhail Yu .

NANOTECHNOLOGY, 2018, 29 (11)

[7] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[8] The superhard crystalline three-dimensional polymerized C60 phase [J].

Chernozatonskii, LA ;

Serebryanaya, NR ;

Mavrin, BN .

CHEMICAL PHYSICS LETTERS, 2000, 316 (3-4) :199-204

[9] A method and apparatus for high-throughput controlled synthesis of fullerenes and endohedral metal fullerenes [J].

Churilov, G. N. ;

Popov, A. A. ;

Vnukova, N. G. ;

Dudnik, A. I. ;

Glushchenko, G. A. ;

Samoylova, N. A. ;

Dubinina, I. A. ;

Gulyaeva, U. E. .

TECHNICAL PHYSICS LETTERS, 2016, 42 (05) :475-477

[10] Synthesis of fullerenes in a high-frequency arc plasma under elevated helium pressure [J].

Churilov, Grigory N. ;

Kraetschmer, Wolfgang ;

Osipova, Irina V. ;

Glushenko, Gariy A. ;

Vnukova, Natalia G. ;

Kolonenko, Andrey L. ;

Dudnik, Aleksander I. .

CARBON, 2013, 62 :389-392

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