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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) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers).Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): energy gradients--fragment molecular orbital methods--future applications--geometry optimization--numerical criteria--silicon nanowires--molecular modeling--molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : ZINENKO V. I., FEDOROV A. S.
Заглавие : CALCULATION OF LONG-WAVELENGTH PHONON FREQUENCIES, OF DIELECTRIC PERMITTIVITY, AND B1-B2 PHASE-TRANSITIONS IN ALKALI-METAL HYDRIDES BY THE DENSITY-FUNCTIONAL TECHNIQUE
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1994. - Vol. 36, Is. 5. - P1357-1365. - ISSN 0367-3294
Примечания : Cited References: 17
Предметные рубрики: PRESSURE
ENERGY
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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Antipina L. Yu., Tomilin F. N., Kuzubov A. A.
Заглавие : Effect of electron correlations on the structure of photoprotein substrates
Коллективы :
Место публикации : JETP Letters. - 2010. - Vol. 91, Is. 9. - P.490-493. - ISSN 0021-3640, DOI 10.1134/S0021364010090122
Примечания : Cited References: 14. - This work was supported by the Russian Foundation for Basic Research (project no. 07-04-00930-a), by the Presidium of the Russian Academy of Sciences (program "Molecular and Cellular Biology"), and by the Siberian Branch, Russian Academy of Sciences (project no. 2).
Предметные рубрики: ANGSTROM RESOLUTION
CRYSTAL-STRUCTURE
AEQUORIN
ENERGY
OBELIN
GAS
Аннотация: The electronic structure and total energy of various isomeric forms of coelenterazine and coelenteramide have been calculated by quantum chemistry methods both in the single-electron approximation and taking into account correlation effects. It has been shown that the inclusion of electron correlations makes it possible to obtain the structure of the coelenteramide close to the experimentally determined structure, as well as to choose the structure of the coelenterazine CLZ(1H) as the most probable isomeric form.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhu L., Huang Z., Molokeev M. S., Min X., Liu Y., Fang M., Wu X.
Заглавие : Influence of cation substitution on the crystal structure and luminescent properties in apatite structural Ba4.97- xSrx(PO4)3Cl:0.03Eu2+ phosphors
Место публикации : Chem. Phys. Lett.: Elsevier, 2016. - Vol. 658. - P.248-253. - ISSN 00092614 (ISSN), DOI 10.1016/j.cplett.2016.06.061
Примечания : Cited References: 23. - This present work was supported by the National Natural Science Foundations of China (Grant Nos. 51472222 and 51372232), the Fundamental Research Funds for the Central Universities (Grant No. 2652015310), and the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20130022110006).
Предметные рубрики: PHOTOLUMINESCENCE
ENERGY
Ce3+
Sr
UV
Ключевые слова (''Своб.индексиров.''): substitution--apatite--ba4.97- xsrx(po4)3cl:0.03eu2+--luminescence
Аннотация: A series of apatite-type phosphors Ba4.97- xSrx(PO4)3Cl:Eu2+(x = 0, 0.5, 1.0, 1.5, 2.0) were synthesized by the high temperature solid-state reaction method, and its luminescence properties were investigated in detail. It can be found that a red shift of the emission peak wavelength emerged from 439 to 462 nm with the continuous introduction of Sr2+ into the crystal lattice which has been simulated by a crystal-field model. The red shift is explained by the distortion in the crystal structure through X-ray diffraction and the Rietveld refinement analysis. According to a recently raised structural model, Eu2+ ions are surrounded by O atoms, PO4 tetrahedrons and Ba/Sr ions. After introducing Sr2+ into the lattice, the interatomic distance between Ba/Sr atoms and Eu2+ was expected to become shorter, resulting in a distortion of the inner EuOn polyhedrons. Then the crystal field strength surrounding Eu2+ was increased, finally resulting in the red shift. © 2016 Published by Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krasnov P. O., Eliseeva N. S., Kuzubov A. A.
Заглавие : Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 1. - P.80-84. - ISSN 1063-7761, DOI 10.1134/S1063776111160059. - ISSN 1090-6509
Примечания : Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
NANOTUBES
TRANSITION
ENERGY
TEMPERATURE
EXCHANGE
DYNAMICS
METALS
C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Avramov P. V., Ovchinnikov S. G., Kresse G.
Заглавие : Isotope velocity differentiation in thin carbon nanotubes through quantum diffusion
Место публикации : Europhys. Lett. - 2003. - Vol. 63, Is. 2. - P.254-260. - ISSN 0295-5075, DOI 10.1209/epl/i2003-00512-5
Примечания : Cited References: 17
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITIONS
TRANSPORT
ENERGY
Аннотация: An approach is proposed to evaluate the average velocities of adsorbate molecules in one-dimensional nanopore, when quantum tunneling between neighboring potential minima leads to nonzero velocity. The approach is used to calculate the hydrogen isotope molecule (H-2, D-2, T-2) velocities in ultrathin carbon single-wall nanotubes (SWNT) (3, 3) and (6, 0). It is shown that the isotope mass difference leads to large differences of the quantum tunneling value and large differences of the average molecule velocities, especially inside the tube (6, 0). It is shown that different tube chirality leads to drastically different velocities of adsorbate molecules, even if the diameters of both nanotubes do not differ significantly.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Edel'man I. S., Petrov D. A., Ivantsov R. D., Zharkov S. M., Khaibullin R. I., Valeev V. F., Nuzhdin V. I., Stepanov A. L.
Заглавие : Microstructure and Magnetooptics of Silicon Oxide with Implanted Nickel Nanoparticles
Разночтения заглавия :авие SCOPUS: Microstructure and magnetooptics of silicon oxide with implanted nickel nanoparticles
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 113, Is. 6. - P1040-1049. - ISSN 1063-7761, DOI 10.1134/S1063776111160035
Примечания : Cited References: 44. - This work was supported by the Russian Foundation for Basic Research (project nos. 11-02-00972, 11-02-90420, 11-02-91341) and the program Research and Scientific-Pedagogical Brainpower of Innovated Russia (State contract 02.740.11.0797).
Предметные рубрики: SIMPLE METAL-CLUSTERS
OPTICAL-PROPERTIES
ION-IMPLANTATION
FARADAY-ROTATION
KERR SPECTRA
GLASS
RESONANCE
PHYSICS
ENERGY
FE
Ключевые слова (''Своб.индексиров.''): disperse structure--effective medium model--implanted samples--irradiation dose--magnetic circular dichroisms--magnetic nickel--magneto-optical faraday effect--magneto-optical measurements--matrix--metal nanoparticles--metallic nickel--nickel nanoparticles--nickel particles--optical range--spectral dependences--surface plasma resonances--tensor components--thin near-surface layers--amorphous silicon--crystal microstructure--dichroism--faraday effect--ion implantation--magnetoplasma--metallic compounds--nanomagnetics--nanoparticles--nickel--silicon compounds--silicon oxides--spectroscopy--tensors--transmission electron microscopy--nickel oxide
Аннотация: Metallic nickel nanoparticles of various sizes are formed in a thin near-surface layer in an amorphous SiO2 matrix during 40-keV Ni+ ion implantation at a dose of (0.25-1.0) x 10(17) ions/cm(2). The micro-structure of the irradiated layer and the crystal structure, morphology, and sizes of nickel particles formed at various irradiation doses are studied by transmission electron microscopy and electron diffraction. The magnetooptical Faraday effect and the magnetic circular dichroism in an ensemble of nickel nanoparticles are studied in the optical range. The permittivity (epsilon) over cap tensor components are calculated for the implanted samples using an effective medium model with allowance for the results of magnetooptical measurements. The spectral dependences of the tensor (epsilon) over cap components are found to be strongly different from those of a continuous metallic nickel film. These differences are related to a disperse structure of the magnetic nickel phase and to a surface plasma resonance in the metal nanoparticles.
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