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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kholtobina A. S., Kuklin A. V., Tomilin F. N., Sorokin P. B.
Заглавие : A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes
Место публикации : Comput. Mater. Sci.: Elsevier, 2017. - Vol. 139. - P.125-131. - ISSN 09270256 (ISSN), DOI 10.1016/j.commatsci.2017.07.021
Примечания : Cited References: 39. - This work was supported by National Research Foundation of Republic of Korea under Grant No. NRF-2017R1A2B4004440 and the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh). The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. P.B.S gratefully acknowledges the financial supports of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (No. К2-2017-001) and RFBR, according to the research project No. 16-32-60138 mol_a_dk. E.A. Kovaleva would also like to acknowledge the program of the President of Russian Federation for Leading Scientific Schools Support (Grant No. 2016 NSh-7559.2016.2).
Ключевые слова (''Своб.индексиров.''): carbon nanotubes--lsmo--interface--spin polarization
Аннотация: Atomic and electronic structure of LSMO-based composites with carbon nanotubes were studied by means of density functional theory with respect to the termination of LSMO surface. The deformation of the tubes caused by the lattice mismatch with the substrate leads to a major change in their electronic structure. The surface terminated with Mn-O layer provides much stronger interaction with carbon nanotubes than Sr-O terminated one does. The interaction with transition metal atoms is essential for spin polarization of the nanotube while no spin injection was observed for Sr-O-supported tubes. © 2017 Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B., Kuzubov A. A.
Заглавие : Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Место публикации : Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P.1546-1551. - ISSN 0370-1972, DOI 10.1002/pssb.200844155
Примечания : Cited References: 31
Предметные рубрики: WALLED CARBON NANOTUBES
MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ENERGY
THERMODYNAMICS
GRAPHITE
DENSITY
POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes
Место публикации : Phys. Status Solidi B. - 2009. - Vol. 246: 23rd Winterschool on Electronic Properties of Novel Materials (MAR 14, 2009, Kirchberg, GERMANY), Is. 11. - P.2598-2601. - ISSN 0370-1972, DOI 10.1002/pssb.200982285
Примечания : Cited References: 21. - A.S.Fedorov thanks the Institute of Computer Modeling (Krasnoyarsk, Russia) and the Joint Supercomputer Center (Moscow) for an assistence in quantum chemical calculations.
Предметные рубрики: DIFFUSION
ENERGY
Аннотация: Using the pseudopotential DFT and the empirical potential methods we calculate the potential acting to the hydrogen molecules in narrow single-wall carbon nanotubes (SWCNT) (6,0),(7,0) and (3,3). The potential forms a goffered potential surface and can be approximated as V(z, r, phi) approximate to V(0) sin(2 pi z/a) + V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. Taking into account that hydrogen density distribution inside nanotube is stationary and assuming the temperature is changed linearly along the SWCNT length we show that the H(2) density is sufficiently variated, especially for the case of (6,0)SWCNT where the density on both SWCNT ends are different at similar to 30 times when the temperature is changed along the SWCNT from 300K to 1200K. Suppose that H2 molecules can penetrate in the both open SWCNT ends, the molecules would move in the direction of the temperature decreasing. This effect may be used potentially to build up a molecular pump driven by the temperature gradient along narrow nanotube. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulina N. V., Lopatin V. A., Vnukova N. G., Osipova I. V., Churilov G. N., Krtschmer W.
Заглавие : Arc synthesis of silicon-doped heterofullerenes in plasma at atmospheric pressure
Место публикации : Fullerenes Nanotubes and Carbon Nanostructures: Marcel Dekker Inc., 2007. - Т. 15, № 5. - С. 395-400. - ISSN 1536-383X, DOI 10.1080/15363830701512229. - ISSN 1536-4046(eissn)
ГРНТИ : 31
РИНЦ
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - 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. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B., Fedorov A. S., Fedorov D. G., Maeda Y.
Заглавие : Band-gap unification of partially Si-substituted single-wall carbon nanotubes
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 24. - Ст.245417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.245417
Примечания : Cited References: 72
Предметные рубрики: SILICON-CARBIDE NANOTUBES
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
ELECTRONIC-STRUCTURE
AB-INITIO
NANORODS
EXCITATIONS
TRANSITION
NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikov T. A., Popov M. A.
Заглавие : Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes
Коллективы : Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
Место публикации : Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P.679-683. - ISSN 1990-7931, DOI 10.1134/S1990793109040289
Примечания : Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a.
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
TEMPERATURE
TRANSITION
DYNAMICS
METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kazakova M. A., Semikolenova N. V., Korovin E. Y., Zhuravlev V. A., Selyutin A. G., Velikanov D. A., Moseenkov S. I., Andreev A. S., Lapina O. B., Suslyaev V. I., Matsko M. A., Zakharov V. A., Lacaillerie J. -B.D.D.
Заглавие : Co/multi-walled carbon nanotubes/polyethylene composites for microwave absorption: Tuning the effectiveness of electromagnetic shielding by varying the components ratio
Место публикации : Compos. Sci. Technol. - 2021. - Vol. 207. - Ст.108731. - ISSN 02663538 (ISSN), DOI 10.1016/j.compscitech.2021.108731
Примечания : Cited References: 45. - This work was supported by the Ministry of Science and Higher Education of the Russian Federation within the state assignment for Boreskov Institute of Catalysis (project # АААА-А21-121011390054-1)
Аннотация: We present novel polyethylene (PE) composites for electromagnetic interference (EMI) shielding application. They are based on cobalt modified multi-walled carbon nanotubes (MWCNTs) produced via in situ polymerization of ethylene, with the Ti-Ziegler–Natta catalyst preliminarily immobilized on Co/MWCNT hybrids. The electromagnetic properties of the composites were tuned by varying the filler loading and Co:MWCNT ratio. The microstructure of the composites and electromagnetic absorption process were carefully characterized by transmission and scanning electron microscopy, X-ray diffraction, vibrating sample magnetometry, ferromagnetic resonance and vector network analysis. The electromagnetic wave absorbing properties of the nanocomposite were investigated in the 10 MHz−18 GHz frequency range revealing that the EMI absorption properties can be tuned by varying the Co:MWCNT weight ratio in the filler. Interestingly, the Co/MWCNT-PE composite with a total filler and Co loading of only 12 and 1.7 wt%, respectively, showed extremely high reflection loss (RL) of −55 dB. More importantly, an effective bandwidth of 12.8–17.8 GHz (RL below −10 dB) was achieved for a matching thickness of only 1.5 mm. The specific RL value (RL/filler loading) of the composite was superior in comparison with the previously reported nanostructured carbon materials. The highly effective absorbing properties of Co/MWCNT-PE composites are explained primarily by the unprecedented uniform filler distribution in the polyethylene as well as by the synergistic effect of MWCNTs and Co nanoparticles. This approach thus offered an effective strategy to design cost-effective, lightweight and flexible EMI shielding materials with tunable dielectric and magnetic performance.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudnik A. I., Osipova I. V., Nikolaev N. S., Churilov G. N.
Заглавие : Comparative analysis of two methods for synthesis of fullerenes at different helium pressures
Коллективы : RFBRRussian Foundation for Basic Research (RFBR) [18-32-20011]
Место публикации : Fuller. Nanotub. Carbon Nanostruct. - 2020. - Vol. 28, Is. 9. - P.697-701. - ISSN 1536-383X, DOI 10.1080/1536383X.2020.1746281. - ISSN 1536-4046(eISSN)
Примечания : Cited References: 16. - The reported study was funded by RFBR according to the research project No 18-32-20011
Предметные рубрики: PLASMA
YIELD
DISCHARGE
PARAMETERS
DEPENDENCE
C60
Аннотация: The results of the effect of helium pressure in the chamber on the amount and composition of the produced fullerenes (C60, C70, etc.) synthesized in the arc plasma with graphite electrodes are presented. The findings obtained when the arc is powered by a direct (DC) and alternating (AC) currents of low frequency were compared in the same chamber with the electrodes located at the same angle to each other. These two methods are drastically different. The complete conversion of graphite into fullerene soot in AC occurs, but a part of the graphite is converted into a cathode deposit that does not contain fullerenes in DC, the relative amount of which increases when decreasing the helium pressure in the chamber. The highest fullerene content in fullerene soot of 10.2 wt.% is produced at a pressure of 127.5 kPa in AC arc, but in DC arc, the highest content of fullerenes in fullerene soot of 8.3 wt.% is produced at a pressure of 33.3 kPa.
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11.

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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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pudlak M., Pichugin K. N., Nazmitdinov R. G.
Заглавие : Cooperative phenomenon in a rippled graphene: Chiral spin guide
Коллективы : Russian Foundation for Basic Research [14-02-00723]; Vedecka Grantova Agentura MSVVaS SR a SAV [2/0037/13]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205432. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205432. - ISSN 1550-235X(eISSN)
Примечания : Cited References:24. - M.P. and K.N.P. are grateful for the warm hospitality and creative atmosphere at UIB and JINR. This work was supported in part by Russian Foundation for Basic Research Grant No. 14-02-00723 and Vedecka Grantova Agentura MSVVaS SR a SAV (2/0037/13).
Предметные рубрики: CARBON NANOTUBES
Аннотация: We analyze spin scattering in ballistic transport of electrons through a ripple at a normal incidence of an electron flow. The model of a ripple consists of a curved graphene surface in the form of an arc of a circle connected from the left-hand and right-hand sides to two flat graphene sheets. At certain conditions the curvature-induced spin-orbit coupling creates a transparent window for incoming electrons with one spin polarization simultaneously with a backscattering of those with opposite polarization. This window is equally likely transparent for electrons with spin up and spin down that move in opposite directions. The spin-filtering effect that is small in one ripple becomes prominent with the increase of N consequently connected ripples that create a graphene sheet of the sinusoidal type. We present the analytical expressions for spin-up and spin-down transmission probabilities as a function of N connected ripples.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tomilin F. N., Avramov P. V., Kuzubov A. A., Ovchinnikov S. G., Pashkov G. L.
Заглавие : Correlation of the chemical properties of carbon nanotubes with their atomic and electronic structures
Место публикации : Phys. Solid State. - 2004. - Vol. 46, Is. 6. - P.1179-1182. - ISSN 1063-7834, DOI 10.1134/1.1767264
Примечания : Cited References: 16. - This work was performed at the “Quantum-Chemical Calculations of Nanoclusters” Collective Use Center of the Krasnoyarsk Center of Science and Education in High Technology, which is supported by the Russian State Federal Program “Integration of Higher Education and Fundamental Science” (projects nos. 31 and 69) and the 6th Competition of Research Projects of Young Scientists of the Russian Academy of Sciences (project no. 155)
Аннотация: The nature of chemical bonding in carbon nanoclusters is investigated by the PM3 semiempirical quantum-chemical method. The influence of the atomic structure on the electronic characteristics and chemical properties of nanoclusters is analyzed. A sigma-pi model is proposed for the chemical bonding in nanotubes. It is shown that, in the framework of the proposed model, nanotubes are objects characterized by a small contribution of pi states to the valence band top. (C) 2004 MAIK "Nauka/Interperiodica".
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zos’ko, Nikolay A., Aleksandrovsky A. S., Kenova, Tatyana, Gerasimova, Marina A., Maksimov, Nikolay G., Taran, Oxana P.
Заглавие : Cyclic voltammetry as an activation method of TiO2 nanotube arrays for improvement of photoelectrochemical water splitting performance
Колич.характеристики :11 с
Место публикации : ChemPhotoChem. - 2023. - Vol. 7, Is. 9. - Ст.e202300100. - ISSN 23670932 (eISSN), DOI 10.1002/cptc.202300100
Примечания : Cited References: 36. - The authors express their gratitude to A. M. Zhizhaev for the microscopy and XRD analysis and V. F. Shabanov for the fruitful discussionThis work was conducted within the framework of the budget project FWES-2021-0023 for Institute of Chemistry and Chemical Technology SB RAS using the equipment of Krasnoyarsk Regional Research Equipment Centre of SB RAS
Аннотация: A facile and eco-friendly method for activating anodic TiO2 nanotubes (TNTs) by cyclic voltammetry (CV) is proposed, and photoelectrochemical properties of CV-activated TNTs are compared with those of non-activated TNTs and of TNTs activated by hydrogen-thermal reduction. EPR and luminescence studies show that the pristine samples demonstrate rather large content of paramagnetic and luminescing defects, while hydrogenation and CV-activation lead to the different type of rearrangement of defects. TNTs activated by CV-Na2SO4 demonstrate significantly improved photocurrent density (2.25 mA cm-2) in comparison with that of the hydrogen treated and pristine ones (0.93 mA cm-2 and 0.31 mA cm-2) under NUV-irradiation at 0.2 V (RHE). Enhanced photoactivity of Na2SO4-activated TNTs correlates with higher luminescence quantum yield, lowest paramagnetic defects content and larger decay time of the luminescence. Thus, a decrease in the content of defects is an important factor that reduces the non-radiative recombination of charge carriers. The activation-induced redistribution of surface and bulk defects in nanotubes explains the increased photoelectrochemical activity of TiO2-based anodes. Cyclic voltammetry has been proved to be a reliable method to increase the efficiency of TNTs in PEC water splitting.
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15.

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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Ovchinnikov S. G.
Заглавие : Density and thermodynamics of hydrogen adsorbed inside narrow carbon nanotubes
Разночтения заглавия :авие SCOPUS: Density and Thermodynamics of Hydrogen Adsorbed Inside Narrow Carbon Nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 3. - P584-589. - ISSN 1063-7834, DOI 10.1134/1.1687883
Примечания : Cited References: 21. - This study was supported by the federal program “Integration,” project no. Б0017
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITIONS
TRANSPORT
ENERGY
TUBES
Аннотация: A model is proposed for calculating the thermodynamic functions and the equilibrium density of a one-dimensional chain of molecules (atoms) adsorbed inside a narrow nanotube. The model considers both the interaction between introduced atoms (molecules) and their interaction with the nanotube walls. The quantum-mechanical effects resulting in discrete energy levels of a particle and in its smeared position between neighbors are taken into account. In calculating the free energy at a nonzero temperature, the phonon contribution and the particle transitions to excited levels are considered. The model is applied to calculate the thermodynamic parameters of adsorbed hydrogen molecules inside extremely narrow single-wall carbon nanotubes of the (3,3) and (6,0) type. It is shown that external pressure gives rise to a sequence of first-order phase transitions, which change the density of adsorbed hydrogen molecules. (C) 2004 MAIK "Nauka / Interperiodica".
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 48, Is. 2. - P402-407. - ISSN 1063-7834, DOI 10.1134/S1063783406020351
Примечания : Cited References: 22
Предметные рубрики: MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ADSORPTION
H-2
TRANSITIONS
TUBES
Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие : DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации : Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972, DOI 10.1002/pssb.201200105
Примечания : Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations.
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова (''Своб.индексиров.''): boron nitride--carbon silicide--elastic properties--graphene--magnetic properties--vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zelenovskiy P., Davydov A., Vasilev S., Nuraeva A., Ryan K., Krylov A. S., Wojtas M., Shur V. Y., Kholkin A. I.
Заглавие : DSC and Raman study of phase transitions in diphenylalanine nanotubes
Коллективы : International conference on advanced vibrational spectroscopy at TU wien
Место публикации : The 8th International Conference on Advanced Vibrational Spectroscopy at TU Wien: abstracts. - 2015. - P.54. - ISBN 978-3-200-04205-6
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Yakobson B. I., Scuseria G. E.
Заглавие : Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 6. - P1168-1172. - ISSN 1063-7834, DOI 10.1134/1.1767262
Примечания : Cited References: 15
Предметные рубрики: JUNCTIONS
Аннотация: For a single-wall (14, 0) carbon nanotube, the total density of electronic states of the ideal structure and of some possible defect structures is calculated in the framework of the band theory approach using Gaussian-type orbitals and the approximation of the generalized density gradient. It is shown that allowance for defects of the atomic structure of a nanotube makes it possible to adequately describe the existing experimental data on nanotube electronic structure. In the framework of the same approach, the total density of electronic states is calculated for an intermolecular contact of (5, 5) and (10, 0) single-wall carbon nanotubes formed due to the creation of a 5-7 defect. It is shown that the electronic states related to the contact region and the 5-7 defect lie in vicinity of the Fermi level. (C) 2004 MAIK "Nauka/Interperiodica".
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