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Ab initio LC-DFT study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.] // Chem. Phys. Lett. - 2011. - Vol. 508, Is. 1-3. - P. 86-89, DOI 10.1016/j.cplett.2011.04.016. - Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. . - ISSN 0009-2614

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
   NANORIBBONS
   PERFORMANCE
   FUNCTIONALS
   FULLERENE
   COBALT
   FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
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Structure and electronic properties of hollow-caged C60 fullerene-derived (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes / V. A. Pomogaev [et al.] // Int. J. Quantum Chem. - 2015. - Vol. 115, Is. 4. - P. 239-244, DOI 10.1002/qua.24840. - Cited References:36. - Contract grant sponsor: President of the Russian Federation; contractgrant number: NSh-1305.2014.2 . - ISSN 0020. - ISSN 1097-461X. -

РУБ Chemistry, Physical + Mathematics, Interdisciplinary Applications
Рубрики:
EXCITED-STATES
   DFT
   FUNCTIONALS
   PORPHYRINS
Кл.слова (ненормированные):
C-60 fullerene -- porphyrins -- electronic structures -- spin-polarization -- formation energy
Аннотация: Unique hollow-caged (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes designed by introduction of n porphyrinoid fragments in C60 fullerene structure were proposed and the atomic and electronic structures were calculated using LC-DFT MPWB95 and M06 potentials and 6-311G(d)/6-31G(d) basis sets. The complexes were optimized using various symmetric configurations from the highest Oh to the lowest C1 point groups in different spin states from S = 0 (singlet) to S = 7 (quindectet) for M = Fe to define energetically preferable atomic and electronic structures. Several metastable complexes were determined and the key role of the metal ions in stabilization of the atomic structure of the complexes was revealed. For Fe6N24C24, the minimum energy was reported for C2h, D2h, and D4h symmetry of pentet state S = 2, so the complex can be regarded as unique molecular magnet. It was found that the metal partial density of states determine the nature of HOMO and LUMO levels making the clusters promising catalysts. © 2014 Wiley Periodicals, Inc.

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Держатели документа:
Tomsk State Univ, Tomsk 634050, Russia.
Kyungpook Natl Univ, Dept Chem, Taegu 702701, South Korea.
Siberian Fed Univ, Inst Oil & Gas, Krasnoyarsk 660041, Russia.
LV Kirensky Inst Phys SB RAS, Magnet Phenomena Lab, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Pomogaev, V. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Artyukhov, V. Y.; Russian Federation [NSh-1305.2014.2]
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    Fedorov, A. S.
    Expansion of endohedral fullerene formation statistical model / A. S. Fedorov, M. A. Visotin // Third Asian school-conference on physics and technology of nanostructured materials (ASCO-NANOMAT 2015) : proceedings. - Vladivostok : Dalnauka, 2015. - Ст. V.22.09o. - P. . - ISBN 978-5-8044-1556-4
   Перевод заглавия: Особенности спектра стоячих спиновых волн в гранулированных и градиентных мультислойных пленках на основе кобальта

Материалы конференции

Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Федоров, Александр Семенович; Asian School-Conference on Physics and Technology of Nanostructured Materials(3 ; 2015 ; Aug. ; 19-26 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(3 ; 2015 ; авг. ; 19-26 ; Владивосток)
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Spectral characteristics of an atmospheric-pressure arc discharge during the synthesis of fullerene derivatives / N. G. Vnukova [et al.] // Tech. Phys. - 2008. - Vol. 53, Is. 6. - P. 749-751, DOI 10.1134/S1063784208060133. - Cited References: 17 . - ISSN 1063-7842

РУБ Physics, Applied
Рубрики:
CARBON PLASMA
C-60
Аннотация: The electron concentration and temperature are measured when elements having various ionization potentials are introduced into the carbon-helium plasma that forms in a high-frequency atmospheric-pressure arc discharge. The effect of the introduced elements on the relative fullerene content in a carbon condensate is also studied. The plasma parameters are determined by in situ emission spectral analysis during the synthesis of fullerene derivatives with scandium, sodium, and silicon. The variation of the atomic and molecular line intensities of the plasma radiation with the distance from the carbon-arc axis is investigated upon the introduction of various doping substances. The optimal temperature conditions for the synthesis of fullerene derivatives with Sc, Na, and Si are found.

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Публикация на русском языке Спектральные характеристики дугового разряда атмосферного давления в процессе синтеза фуллереновых производных [Текст] / Н. Г. Внукова, В. А. Лопатин, Н. В. Булина, Г. Н. Чурилов // Журнал технической физики. - 2008. - Т. 78 № 6. - С. 76-78

Держатели документа:
[Vnukova, N. G.
Lopatin, V. A.
Bulina, N. V.
Churilov, G. N.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Vnukova, N. G.
Churilov, G. N.] Krasnoyarsk State Pedag Univ, Krasnoyarsk 660049, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Krasnoyarsk State Pedagogical University, Krasnoyarsk 660049, Russian Federation

Доп.точки доступа:
Vnukova, N. G.; Внукова, Наталья Григорьевна; Lopatin, V. A.; Лопатин, Владислав Александрович; Bulina, N. V.; Булина, Наталья Васильевна; Churilov, G. N.; Чурилов, Григорий Николаевич
}
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Thin fullerene-containing films synthesized by ion beam sputtering of fullerene mixtures with doping additives in vacuum / A. P. Semenov [et al.] // Tech. Phys. Lett. - 2005. - Vol. 31, Is. 12. - P. 1022-1025, DOI 10.1134/1.2150887. - Cited References: 11 . - ISSN 1063-7850

РУБ Physics, Applied
Рубрики:
DISCHARGE
Аннотация: A new approach to the synthesis of films containing fullerenes and doping elements is described. It is suggested that a cluster mechanism of the target sputtering by accelerated ions makes possible the deposition of fullerenes on a substrate with a certain probability for dopant atoms being introduced into the cavities of fullerene molecules and a higher probability of their occurrence between fullerene molecules. The proposed method has been experimentally implemented by using an Ar+ ion beam to sputter C-60 /C-70 fullerene mixtures (synthesized in a plasmachemical reactor at a pressure of 10(5) Pa) pressed into disk targets with a doping element (Fe, Na, B, Gd, or Se). The ion beam sputtering of dopant-containing fullerene mixtures in a vacuum of similar to 10(-2) Pa allowed micron-thick films containing C-60 and C-70 fullerenes and the corresponding dopant element (Fe, Na, B, Gd, or Se) to be grown on quartz substrates. (C) 2005 Pleiades Publishing, Inc.

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Держатели документа:
Russian Acad Sci, Siberian Div, Presidium Buryatian Sci Ctr, Dept Phys Problems, Ulan Ude, Buryatia, Russia
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Div, Inst Geol, Ulan Ude, Buryatia, Russia
ИФ СО РАН
Department for Physical Problems, Presidium of the Buryatian Scientific Center, Russian Academy of Sciences, Ulan-Ude, Buryatia, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Institute of Geology, Siberian Division, Russian Academy of Sciences, Ulan-Ude, Buryatia, Russian Federation

Доп.точки доступа:
Semenov, A. P.; Semenova, I. A.; Bulina, N. V.; Булина, Наталья Васильевна; Lopatin, V. A.; Лопатин, Владислав Александрович; Karmanov, N. S.; Churilov, G. N.; Чурилов, Григорий Николаевич
}
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Fullerene films deposited by evaporation in vacuum using spot-focused annular electron beam / A. P. Semenov [et al.] // Tech. Phys. Lett. - 2005. - Vol. 31, Is. 12. - P. 1036-1038, DOI 10.1134/1.2150891. - Cited References: 9 . - ISSN 1063-7850

РУБ Physics, Applied

Аннотация: A rapidly focused annular electron beam can provide for the effective evaporation of a fullerene mixture in a vacuum of similar to 10(-2) Pa. A 1-kW beam focused into a spot within 0.1-1 s produces explosive evaporation of a fullerene target at an extremely high efficiency of heating. A comparison of the Raman and electronic absorption spectra of the initial fullerene powder and a film deposited upon its evaporation shows that C-60 and C-70 fullerenes are evaporated without rupture of C-C covalent bonds. The electron beam evaporation in vacuum has been successfully used to obtain fullerene films on substrates with an area of similar to 0.1 m(2). (C) 2005 Pleiades Publishing, Inc.

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Держатели документа:
Russian Acad Sci, Siberian Div, Presidium Buryatian Sci Ctr, Dept Phys Problems, Ulan Ude, Buryatia, Russia
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk, Russia
ИФ СО РАН
Department for Physical Problems, Presidium of the Buryatian Scientific Center, Russian Academy of Sciences, Ulan-Ude, Buryatia, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Semenov, A. P.; Semenova, I. A.; Bulina, N. V.; Булина, Наталья Васильевна; Krylov, A. S.; Крылов, Александр Сергеевич; Churilov, G. N.; Чурилов, Григорий Николаевич; Semenova, A. A.
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Synthesis and investigation of boron-doped fullerene and scandium-containing fullerene / G. N. Churilov [et al.] // Tech. Phys. Lett. - 2003. - Vol. 29, Is. 2. - P. 168-170, DOI 10.1134/1.1558758. - Cited References: 7 . - ISSN 1063-7850

РУБ Physics, Applied

Аннотация: We report on the plasmachemical synthesis of fullerene derivatives containing boron and scandium. The synthesis was conducted at atmospheric pressure in a carbon-helium plasma jet generated by an RF arc. (C) 2003 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Moscow, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Kurnakov Inst. of Gen./Inorg. Chem., Russian Academy of Sciences, Moscow, Russian Federation

Доп.точки доступа:
Churilov, G. N.; Чурилов, Григорий Николаевич; Alikhanyan, A. S.; Nikitin, M. I.; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Vnukova, N. G.; Внукова, Наталья Григорьевна; Bulina, N. V.; Булина, Наталья Васильевна; Emelina, A. L.
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The effect of electron density on the kinetics of fullerene formation in carbon plasma / K. L. Stepanov [et al.] // Tech. Phys. Lett. - 2003. - Vol. 29, Is. 11. - P. 927-929, DOI 10.1134/1.1631366. - Cited References: 10 . - ISSN 1063-7850

РУБ Physics, Applied
Рубрики:
C-60
Аннотация: The influence of the carbon cluster charge on their coagulation kinetics has been studied. The equations of kinetics have been solved and it is established that allowance for the cluster charging leads to an increase in the rate of fullerene formation under otherwise equal conditions. In connection with this, the role of minor impurities with a low ionization potential in carbon-containing plasma is discussed. (C) 2003 MAIK "Nauka/Interperiodica".

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Держатели документа:
Natl Acad Sci Belarus, Lykov Inst Heat & Mass Transfer, Minsk, Byelarus
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
ИФ СО РАН
Lykov Inst. of Heat/Mass Transfer, Natl. Academy of Sciences of Belarus, Minsk, Belarus
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Stepanov, K. L.; Stankevich, Y. A.; Stanchits, L. K.; Churilov, G. N.; Чурилов, Григорий Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Novikov, P. V.
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Synthesis of fullerene derivatives / G. N. Churilov [et al.] // Phys. Solid State. - 2002. - Vol. 44: 5th International Workshop on Fullerene and Atomic Clusters (JUL 02-06, 2001, ST PETERSBURG, RUSSIA), Is. 4. - P. 601-602, DOI 10.1134/1.1470535. - Cited References: 6 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
C60H2
Аннотация: This paper presents the results of plasmochemical synthesis of fullerene derivatives with hydrogen, iodine, iridium, platinum, and scandium. The synthesis is carried out under atmospheric pressure in a carbon-helium plasma stream formed by an ac arc in the rf range. (C) 2002 MAIK "Nauka/Interpetiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Rice Univ, Houston, TX 77005 USA
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Churilov, G. N.; Чурилов, Григорий Николаевич; Isakova, V. G.; Исакова, Виктория Гавриловна; Weisman, R. B.; Bulina, N. V.; Булина, Наталья Васильевна; Bachilo, S. M.; Cybulski, D.; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Vnukova, N. G.; Внукова, Наталья Григорьевна
}
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10.

Churilov, G. N.
Fullerene C-60 formation in partially ionized carbon vapor / G. N. Churilov, A. S. Fedorov, P. V. Novikov // JETP Letters. - 2002. - Vol. 76, Is. 8. - P. 522-526, DOI 10.1134/1.1533779. - Cited References: 15 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   CLUSTERS
   GROWTH
Аннотация: The assembling rate of a fullerene C-60 molecule has been theoretically studied as a function of electron concentration and temperature in partially ionized carbon vapor. For C-60 formation via one or two intermediate stages of cluster collisions, it has been shown that there is a region of plasma parameters (the temperature and electron concentration) in which fullerene C-60 is formed more efficiently. The C-60 formation rate versus temperature and electron concentration relationships have been found to correlate with the trends in the collision cross-section of carbon clusters as functions of these parameters. (C) 2002 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Novikov, P. V.; Чурилов, Григорий Николаевич
}
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