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Каталог книг и брошюр библиотеки ИФ СО РАН
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Общее количество найденных документов : 44
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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : 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.
Предметные 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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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pomogaev V. A., Avramov P. V., Kuzubov A. A., Artyukhov V. Y.
Заглавие : Structure and electronic properties of hollow-caged C60 fullerene-derived (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes
Коллективы : Russian Federation [NSh-1305.2014.2]
Место публикации : Int. J. Quantum Chem.: Wiley-Blackwell, 2015. - Vol. 115, Is. 4. - P.239-244. - ISSN 0020, DOI 10.1002/qua.24840. - ISSN 1097461X(eISSN)
Примечания : Cited References:36. - Contract grant sponsor: President of the Russian Federation; contractgrant number: NSh-1305.2014.2
Предметные рубрики: EXCITED-STATES
DFT
FUNCTIONALS
PORPHYRINS
Ключевые слова (''Своб.индексиров.''): 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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3.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A.
Заглавие : Expansion of endohedral fullerene formation statistical model
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials, Азиатская школа-конференция по физике и технологии наноструктурированных материалов
Место публикации : 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
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4.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vnukova N. G., Lopatin V. A., Bulina N. V., Churilov G. N.
Заглавие : Spectral characteristics of an atmospheric-pressure arc discharge during the synthesis of fullerene derivatives
Место публикации : Tech. Phys. - 2008. - Vol. 53, Is. 6. - P.749-751. - ISSN 1063-7842, DOI 10.1134/S1063784208060133
Примечания : Cited References: 17
Предметные 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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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Semenov A. P., Semenova I. A., Bulina N. V., Lopatin V. A., Karmanov N. S., Churilov G. N.
Заглавие : Thin fullerene-containing films synthesized by ion beam sputtering of fullerene mixtures with doping additives in vacuum
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2005. - Vol. 31, Is. 12. - P1022-1025. - ISSN 1063-7850, DOI 10.1134/1.2150887
Примечания : Cited References: 11
Предметные 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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6.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Semenov A. P., Semenova I. A., Bulina N. V., Krylov A. S., Churilov G. N., Semenova A. A.
Заглавие : Fullerene films deposited by evaporation in vacuum using spot-focused annular electron beam
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2005. - Vol. 31, Is. 12. - P1036-1038. - ISSN 1063-7850, DOI 10.1134/1.2150891
Примечания : Cited References: 9
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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7.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Alikhanyan A. S., Nikitin M. I., Glushchenko G. A., Vnukova N. G., Bulina N. V., Emelina A. L.
Заглавие : Synthesis and investigation of boron-doped fullerene and scandium-containing fullerene
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2003. - Vol. 29, Is. 2. - P168-170. - ISSN 1063-7850, DOI 10.1134/1.1558758
Примечания : Cited References: 7
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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8.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Stepanov K. L., Stankevich Y. A., Stanchits L. K., Churilov G. N., Fedorov A. S., Novikov P. V.
Заглавие : The effect of electron density on the kinetics of fullerene formation in carbon plasma
Разночтения заглавия :авие SCOPUS: The Effect of Electron Density on the Kinetics of Fullerene Formation in Carbon Plasma
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2003. - Vol. 29, Is. 11. - P927-929. - ISSN 1063-7850, DOI 10.1134/1.1631366
Примечания : Cited References: 10
Предметные 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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9.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Isakova V. G., Weisman R. B., Bulina N. V., Bachilo S. M., Cybulski D., Glushchenko G. A., Vnukova N. G.
Заглавие : Synthesis of fullerene derivatives
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2002. - Vol. 44: 5th International Workshop on Fullerene and Atomic Clusters (JUL 02-06, 2001, ST PETERSBURG, RUSSIA), Is. 4. - P601-602. - ISSN 1063-7834, DOI 10.1134/1.1470535
Примечания : Cited References: 6
Предметные 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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Fedorov A. S., Novikov P. V.
Заглавие : Fullerene C-60 formation in partially ionized carbon vapor
Разночтения заглавия :авие SCOPUS: Fullerene C60 formation in partially ionized carbon vapor
Место публикации : JETP Letters. - 2002. - Vol. 76, Is. 8. - P.522-526. - ISSN 0021-3640, DOI 10.1134/1.1533779
Примечания : Cited References: 15
Предметные 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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