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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) : 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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