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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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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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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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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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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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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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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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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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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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Avramov P. V., Ovchinnikov S. G., Varganov S. A., Tomilin F. N.
Заглавие : Electronic and atomic structures of the isomers of endohedral and exohedral fullerene complexes with two lithium atoms
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2001. - Vol. 43, Is. 9. - P1794-1799. - ISSN 1063-7834, DOI 10.1134/1.1402242
Примечания : Cited References: 21
Предметные рубрики: VIBRATION-ROTATION BANDS
INFRARED ROTATION
C-60
BUCKMINSTERFULLERENE
ION
Аннотация: The electronic structures of all the possible isomers of endohedral and exohedral C(60) fullerene complexes with two lithium atoms are theoretically investigated. It is found that the electronic structures of these compounds are characterized by an impurity filled-level state determining the band gap. The location of the impurity state and, correspondingly, the band gap of the exohedral fullerene complexes depend on the coordination mode and the distance between the alkali metal ions. A similar dependence is observed for the total energy of the exohedral fullerene complex under investigation. (C) 2001 MAIK "Nauka/ Interperiodica".
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Varganov S. A., Avramov P. V., Ovchinnikov S. G.
Заглавие : Ab initio calculations of endo- and exohedral C-60 fullerene complexes with Li+ ion and the endohedral C-60 fullerene complex with Li-2 dimer
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 2. - P388-392. - ISSN 1063-7834, DOI 10.1134/1.1131218
Примечания : Cited References: 16
Предметные рубрики: ELECTRONIC-STRUCTURE
ENERGIES
C60
Аннотация: The results of ab initio Hartree-Fock calculations of endo- and exohedral C-60 fullerene complexes with the Li+ ion and Li-2 dimer are presented. The coordination of the Li+ ion and the Li-2 dimer in the endohedral complexes and the coordination of Li+ ion in the exohedral complex of C-60 fullerene are determined by the geometry optimization using the 3-21G basis set. In the endohedral Li+C60 complex, the Li+ ion is displaced from the center of the C-60 cage to the centers of carbon hexa- and pentagons by 0.12 nm. In the Li-2 dimer encapsulated inside the C-60 cage, the distance between the lithium atoms is 0.02 nm longer than that in the free molecule. The calculated total and partial one-electron densities of states of C-60 fullerene are in good agreement with the experimental photoelectron and X-ray emission spectra. Analysis of one-electron density of states of the endohedral Li+@C-60 complex indicates an ionic bonding between the Li atoms and the C-60 fullerene. In the Li+C60 and Li+@C-60 complexes, there is a strong electrostatic interaction between the Li+ ion and the fullerene. (C) 2000 MAIK "Nauka/Interperiodica".
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Bayukov O. A., Petrakovskaya E. A., Korets A. Y., Isakova V. G., Titarenko Y. N.
Заглавие : Synthesis and study of iron-containing fullerene complexes
Место публикации : Tech. Phys.: AMER INST PHYSICS, 1997. - Vol. 42, Is. 9. - P1111-1113. - ISSN 1063-7842, DOI 10.1134/1.1258784
Примечания : Cited References: 9
Предметные рубрики: C-60
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulina N. V., Petrakovskaya E. A., Marachevsky A. V., Lityaeva I. S., Osipova I. V., Glushchenko G. A., Kratschmer W., Churilov G. N.
Заглавие : Synthesis and investigation of iron fullerene clusters
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 48, Is. 5. - P1012-1015. - ISSN 1063-7834, DOI 10.1134/S1063783406050325
Примечания : Cited References: 12
Аннотация: Iron fullerene clusters are prepared by plasma chemical synthesis and investigated using electron magnetic resonance. It is shown that these clusters can be prepared both by plasma chemical synthesis of fullerenes with iron and by mixing of a fullerene solution with a powder of iron nanoparticles coated with carbon shells. A liquid chromatographic technique is proposed for separating iron fullerence clusters.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Popov A. A., Gulyaeva U. E., Samoylova N. A., Vnukova N. G., Kolonenko A. L., Isakova V. G., Dudnik A. I., Koravanets V. S.
Заглавие : Express analysis of endohedral fullerenes amount contained at fullerene mixture
Место публикации : Наносистемы: физ., хим., матем.: Санкт-Петербургский национальный исследовательский университет информационных технологий, механики и оптики, 2016. - Т. 7, № 1. - С.140-145. - ISSN 2220-8054, DOI 10.17586/2220-8054-2016-7-1-140-145; Nanosystems: phys., chem., mathem.
Примечания : Библиогр.: 7. - The work was supported by the Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement N 14.613.21.0010, ID RFMEFI61314X0010).
Ключевые слова (''Своб.индексиров.''): endohedral fullerene--atom emission spectroscopy--quantitative assessment
Аннотация: This paper describes the technique for rapid determination of endohedral metallofullerene (EMF) content in a fullerene mixture (FM). The methods of mass spectroscopy and atom emission element analysis underlay at the technique. By the method of mass spectroscopy, the type of EMF with atom-guest is registered and by the method of emission spectroscopy, the quantity of that element which is contained in the FM is determined. The technique may be used for rapid determination of EMF weight percents in the FM in the specific case if only one type of EMF is present, and of EMF average content if there are different types of EMF are present. The technique is demonstrated through the example of analysis of FM with Y, which was extracted from the carbon condensate (CC) by different solvents (C5H5N and CS2).
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Popov A. A., Vnukova N. G., Dudnik A. I., Samoylova N., Glushenko G. A.
Заглавие : Controlled synthesis of fullerenes and endohedral metallofullerenes in high frequency arc discharge
Место публикации : Fuller. Nanotub. Carbon Nanostruct.: Taylor and Francis, 2016. - Vol. 24, Is. 11. - P.675-678. - ISSN 1536383X (ISSN), DOI 10.1080/1536383X.2016.1207062
Примечания : Cited References: 16. - The work is supported by the Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement № 14.613.21.0010, ID RFMEFI61314X0010).
Ключевые слова (''Своб.индексиров.''): fullerene--endohedral metallofullerenes--high frequency arc discharge--pressure--mass spectrum
Аннотация: The article presents the high-frequency arc discharge setup operating in helium atmosphere and applicable for the syntheses of carbon condensate with different dispersion and structure, along with fullerenes and endohedral metallofullerenes. It also highlights how the change of helium pressure in chamber can control the amount and composition of products in carbon condensate. The setup can be applied for the purposes of analysis, for instance in order to obtain information about the process of fullerenes and endohedral met-allofullerenes formation. Also, the fact that the yield of higher fullerenes is increasing with the pressure rise, whereas the yield of endohedral metallofullerenes is decreasing suggests different formation mechanisms. © 2016 Taylor & Francis Group, LLC.
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Churilov G. N.
Заглавие : Two new discharges for production of fullerenes and nanotubes
Коллективы : International Winterschool on Electronic Properties of Novel Materials
Место публикации : Progress in fullerene research/ ed. H. Kuzmany [et al.]. - Singapore ; New Jersey ; London: World Scientific, 1994. - P.135-138. - ISBN 978-9810218874 (Шифр -292987024). - ISBN 981-02-1887-7
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Дубинина А. В., Лопатин, Владислав Александрович, Глущенко, Гарий Анатольевич, Внукова, Наталья Григорьевна, Жижаев, Анатолий Михайлович, Томашевич, Евгений Владимирович, Кузьмина Е. М., Чурилов, Григорий Николаевич
Заглавие : Эффективное разделение фуллереновой смеси сорбентом на основе оксида алюминия
Место публикации : Журн. СФУ. Сер. "Химия". - 2015. - Т. 8, № 4. - С. 620-625. - DOI 10.17516/1998-2836-2015-8-4-620-625; J. Sib. Fed. Univ. Chem.
Примечания : Библиогр.: 16. - Работа выполнена при поддержке гранта РФФИ № 15-03-06786
Аннотация: В работе представлены результаты получения и исследования нового сорбента на основе оксида алюминия, покрытого углеродной оболочкой. Установлено, что нанесение на порошок оксида алюминия концентрированного раствора фуллеренов и последующий отжиг позволяет получить сорбент, поверхность которого плотно порыта углеродной оболочкой. Данные РФА показывают, что структура оксида алюминия после отжига значительно не меняется. Методом ФЭС установлено, что в углеродной оболочке присутствуют молекулы фуллерена С60, химически связанные с оксидом алюминия. На поверхности сорбента имеются кислородсодержащие группы, аморфный углерод. Испытания сорбента на образце фуллереновой смеси продемонстрировали эффективное выделение С60 и С70 уже после однократного разделения: фракции С60 чистотой 98 % и С70 чистотой 70 %.In this paper the results of synthesis and investigate of novel sorbent on the base of aluminium oxide with carbon cover are presented. It was established that application of concentrate fullerene solutionon the oxide aluminium powder and following annealing allowed to synthesize sorbent with thesurface which is density cover by carbon. The structure of aluminium oxide after annealing does notchange significantly according to RFCA data. It was established by XPS method that molecules ofС60 chemically bonded with aluminium oxide are presented at the carbon cover. There are oxygencontaininggroups and amorphous carbon on the sorbent surface. The test of using sorbet show theeffective extraction of С60 and С70 from the fullerene mixture by single stage separation: С60 with purity98 % and С70 with purity 70 %.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Isakova V. G., Osipova I. V., Dudnik A. I., Cherepakhin A. V., Zharikova N. V., Nemtsev I. V., Volochaev M. N.
Заглавие : Decoration of carbon nanomaterial powders with dispersed platinum metal particles
Коллективы : Center for Shared Use of the Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences
Место публикации : Russ. J. Appl. Chem. - 2018. - Vol. 91, Is. 7. - P.1209-1216. - ISSN 1070-4272, DOI 10.1134/S1070427218070212. - ISSN 1608-3296(eISSN)
Примечания : Cited References: 22. - The study was performed with the support and equipment of the Center for Shared Use of the Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences.
Предметные рубрики: NANOPARTICLES
PALLADIUM
FULLERENE
ELECTRODE
NANOTUBES
OXIDATION
Ключевые слова (''Своб.индексиров.''): carbon nanomaterials--platinum metal nanoparticles--in situ one-step method
Аннотация: Carbon nanomaterials (fullerite, detonation nanodiamonds, Taunit, fullerenol, fullerene-containing black) were decorated with platinum group metal nanoparticles in situ in one step by low-temperature combustion (~250–270°С) of a powdered mixture of platinum metal acetylacetonate [Pt-M(асас)n, Pt-М = Pt(II), Pd(II), Rh(III), Ir(III), acac = CH3COCHCOCH3, n is the oxidation state of Pt-М] with carbon nanomaterials in air. As shown by thermal analysis, the process is based on thermal oxidative degradation of the organometallic complex, catalyzed by carbon nanomaterials, with oxidation (combustion) of the organic moiety and release of the metal into the condensed phase. The thermal process in an open system occurs in the glowing mode (210–250°С); the size of the nanoparticles formed is 7–30 nm. Under the conditions restricting the air access to the reaction mixture and free outflow of gaseous products formed by oxidation of acac ligands, the nanoparticle size decreases to 3–10 nm. The particle size depends on the metal amount in the initial powder mixture and on the support morphology.
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20.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Dudnik A. I., Osipova I. V., Nikolaev N. S., Churilov G. N.
Заглавие : Process control of fullerene synthesis by the influence of a magnetic field on the plasma of a high-frequency carbon arc
Коллективы : "Advanced carbon nanostructures", International conference, Физико-технический институт им. А.Ф. Иоффе РАН, Национальный исследовательский центр "Курчатовский институт", Санкт-Петербургский государственный технологический институт (технический университет)
Место публикации : 14th Int. Conf. "Adv. Carbon Nanostructures": Book of abstracts. - 2019. - Poster session 1: Fullerenes and Nanodiamond Particles. - Ст.P1-12. - P.79. - ISBN 978-5-93634-060-4
Примечания : Cited References: 3
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