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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.).
Предметные рубрики: MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Ключевые слова (''Своб.индексиров.''): zigzag nanoribbons--hexagonal atomic lattices--fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sutormin V. S., Крахалев, Михаил Николаевич, Prishchepa O. O., Zyryanov V. Ya.
Заглавие : Electrically controlled local Frédericksz transition in a layer of a nematic liquid crystal
Место публикации : JETP Letters. - 2012. - Vol. 96, Is. 8. - P.511-516. - ISSN 0021-3640, DOI 10.1134/S0021364012200131
Примечания : Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project nos. 12-03-00816, 12-02-31613, and 12-03-31144); by the Presidium of the Russian Academy of Sciences (project nos. 24.29 and 24.32); by the Siberian Branch, Russian Academy of Sciences (project nos. 30 and 101); and by the Ministry of Education and Science of the Russian Federation (state contract no. 14.V37.21.0730, federal program "Human Capital for Science and Education in Innovative Russia").
Предметные рубрики: ANCHORING TRANSITIONS
INTERFACE
ORIENTATION
SURFACES
Аннотация: A local Frédericksz transition caused by electrically controlled surface anchoring in a nematic liquid crystal has been implemented owing to the displacement of surface-active ions. In the initial case, the nematic is homeotropically aligned by monomolecular layers of cetyltrimethylammonium bromide cations adsorbed on the surface of substrates. One of the substrates in a static electric field becomes free of a cation layer and specifies planar boundary conditions; as a result, a homeoplanar orientation structure is formed. The features of the dynamics of the optical response of the cell under study that are characteristic of the effect under consideration are discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sutormin V. S., Krakhalev M. N., Prishchepa O. O., Lee W., Zyryanov V. Ya.
Заглавие : Electro-optical response of an ionic-surfactantdoped nematic cell with homeoplanar-twisted configuration transition
Коллективы : Russian Foundation for Basic Research [12-03-00816]; Siberian Branch of the Russian Academy of Sciences (SB RAS) [30, 24.32]; Ministry of Science and Technology of Taiwan through an NSC-SB-RAS joint project [NSC 103-2923-M-009-003-MY3]
Место публикации : Opt. Mater. Express: Optical Society of America, 2014. - Vol. 4, Is. 4. - P.810-815. - ISSN 2159-3930, DOI 10.1364/OME.4.000810
Примечания : Cited References: 16. - This work was partially supported by the Russian Foundation for Basic Research (project No. 12-03-00816), and by the Siberian Branch of the Russian Academy of Sciences (SB RAS) through Grants Nos. 30, 24.32, and by the Ministry of Science and Technology of Taiwan under Grant No. NSC 103-2923-M-009-003-MY3 through an NSC-SB-RAS joint project.
Предметные рубрики: LIQUID-CRYSTAL
ORIENTATION
SURFACES
LAYER
Аннотация: This study is concerned with the optical response of an electro-optical material consisting of nematic liquid crystal as well as ionic surfactant as a dopant. The dopant is a key component to carry out the working of the resulting device through configuration switching. The operational principle is based on the surface anchoring transition induced by a steady electric field. The dynamic characteristics of the electro-optical cell can be considerably improved when the nematic layer is reoriented from the initially homeoplanar director configuration into the twisted state. Besides, a method to shorten the relaxation time is demonstrated by using a controlling pulse with a bipolar waveform. (C)2014 Optical Society of America
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ohtomo M., Yamauchi Y., Kuzubov A. A., Eliseeva N. S., Avramov P. V., Entani S., Matsumoto Y., Naramoto H., Sakai S.
Заглавие : Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)
Место публикации : Appl. Phys. Lett.: American Institute of Physics, 2014. - Vol. 104, Is. 5. - Ст.51604. - ISSN 0003-6951, DOI 10.1063/1.4863324. - ISSN 1077-3118
Примечания : Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science.
Предметные рубрики: METASTABLE DEEXCITATION SPECTROSCOPY
METAL-SURFACES
FILMS
TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Balaev A. D., Freydman A. L.
Заглавие : Implementation of the Astrov method for measuring the ME E effect with the use of a vibrating-coil magnetometer
Место публикации : J. Surf. Invest.: Pleiades Publishing, 2014. - Vol. 8, Is. 1. - P.17-19. - ISSN 1027-4510, DOI 10.1134/S1027451014010078. - ISSN 1819-7094
Примечания : Cited References: 12
Предметные рубрики: Surfaces and Interfaces, Thin Films
Ключевые слова (''Своб.индексиров.''): ac voltage--external fields--magnetization hysteresis--repolarization--temperature dependence
Аннотация: A setup is developed for measuring the ME E effect by fixing the amplitude of magnetization oscillations upon the repolarization of a sample, caused by the application of ac voltage to the sample plates. The temperature dependence of the ME E effect in a Ga2 - xFexO3 single-crystal sample is measured in external fields from 0.25 to 1 kOe at temperatures from 77.4 to 280 K. It is established that the effect disappears when the Curie temperature is attained. The hysteresis of the magnetoelectric effect related to the magnetization hysteresis is measured. © 2014 Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zaitsev A. I., Aleksandrovsky A. S., Kozhukhov A. S., Pokrovsky L. D., Atuchin V. V.
Заглавие : Growth, optical and microstructural properties of PbB4O7 plate crystals
Коллективы : SB RAS [28.14, 43.14]; President of the Russian Federation for the support of leading scientific schools [SS-4828.2012.2]; PSB RAS [2.5.2]; Ministry of Education and Science of the Russian Federation
Место публикации : Opt. Mater.: Elsevier Science, 2014. - Vol. 37. - P.298–301. - ISSN 0925-3467, DOI 10.1016/j.optmat.2014.06.012. - ISSN 1873-1252
Примечания : Cited References: 42. - This study is supported by SB RAS via Projects 28.14 and 43.14, and the Grant of the President of the Russian Federation for the support of leading scientific schools SS-4828.2012.2 and by PSB RAS, Grant 2.5.2. V.V.A. gratefully acknowledge the Ministry of Education and Science of the Russian Federation for financial support
Предметные рубрики: LEAD TETRABORATE
SINGLE-CRYSTAL
SUSCEPTIBILITIES
ANISOTROPY
STRONTIUM
SURFACES
RAMAN
Ключевые слова (''Своб.индексиров.''): pbb4o7--czochralski growth--facet--rheed--afm
Аннотация: Centimeter-sized optical quality plate-like PbB4O7 crystals have been grown by Czochralski method. The fundamental absorption edge has been found at 237 nm (corresponding bandgap 5.75 eV) with the distinct sideband protruding up to 300 nm. The crystals are well faceted with the (100), (010) and (101) planes, (100) surfaces being mostly developed. The etching in diluted nitric acid (5 wt.%) at the temperature of 90 °C have been used to reveal the defect structure and remove melt residuals. The (100) surface shows the presence of etching pits and twin boundaries. The Kikuchi line pattern and developed microrelief with the roughness of ~8 nm have been observed by RHEED and AFM, respectively.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Tomilin F. N., Mikhaleva N. S., Kuklin A. V.
Заглавие : On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2015. - Vol. 396. - P.102-105. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2015.08.037
Примечания : Cited References: 24. - This work was supported by the government contract of The Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant no. 161500.2014/K). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk: and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
CARBON NANOTUBES
BASIS-SET
1ST-PRINCIPLES
SURFACES
Ключевые слова (''Своб.индексиров.''): nanotubes--cobalt--nickel--spin polarization--dft
Аннотация: The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes' electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. © 2015 Elsevier B.V. All rights reserved.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Pyatnov M. V., Vetrov S. Ya., Timofeev I. V.
Заглавие : Controlled photonic surface modes in 'cholesteric liquid crystal - Phase plate - Metal' structure
Коллективы : Progress In Electromagnetics Research Symposium
Место публикации : Progress in Electromagnetics Research Symposium: Proceedings. - 2015. - Vol. 2015-January. - P.224-227. - ISBN 9781934142301
Ключевые слова (''Своб.индексиров.''): cholesteric liquid crystals--crystal structure--light transmission--liquid crystals--liquids--optical kerr effect--plates (structural components)--chiral media--external fields--forward-and-backward--light transmission spectra--propagation of lights--surface modes--waveguide surfaces--plate metal
Аннотация: Light transmission spectrum has been calculated for a 'cholesteric liquid crystal-phase plate-metal' structure. It is shown that the system can have an isolated waveguide surface mode with characteristics efficiently controllable by external fields acting on the cholesteric. This mode is similar to optical Tamm state. We observed anisotropy of transmission of the structure under consideration in the propagation of light of a certain polarization in forward and backward directions. This property is inherent in optically chiral media, such as the cholesteric liquid crystal.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sandalov I. S., Zamkova N. G., Zhandun V. S., Tarasov I. A., Varnakov S. N., Yakovlev I. A., Solovyov L. A., Ovchinnikov S. G.
Заглавие : Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties
Коллективы : Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205129. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205129. - ISSN 1550-235X(eISSN)
Примечания : Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion.
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
METALS
ABSORPTION
EMISSION
SURFACES
ALLOYS
LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Popov Z. I., Anan'eva Y. E., Eliseeva N. S., Kuzubov A. A.
Заглавие : Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene
Разночтения заглавия :авие SCOPUS: Mobility of vacancies under deformation and their effect on the elastic properties of graphene
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P820-824. - ISSN 1063-7761, DOI 10.1134/S1063776111040042
Примечания : Cited References: 35
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
GRAPHITE SURFACES
DEFECTS
IRRADIATION
HYDROGEN
POINTS
Ключевые слова (''Своб.индексиров.''): ab initio--applied strain--density-functional methods--elastic properties--graphene sheets--linear dependence--potential barriers--transition state theories--young's modulus--elasticity--graphene
Аннотация: The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Zakharova E. V., Nekrasov I. A., Pchelkina Z. V., Ovchinnikov S. G.
Заглавие : The Fermi surface and the role of electronic correlations in Sm2-xCexCuO4
Коллективы :
Разночтения заглавия :авие SCOPUS: The Fermi surface and the role of electronic correlations in Sm 2-xCexCuO4
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2010. - Vol. 22, Is. 1. - Ст.15701. - ISSN 0953-8984, DOI 10.1088/0953-8984/22/1/015701
Примечания : Cited References: 35. - We would like to thank A A Kordyuk and I Eremin for useful discussions. The authors acknowledge support from RFBR (grants 08-02-00021, 10-02-00662, 08-02-91200 and 07-02-00226), the RAS programs on 'Low temperature quantum phenomena', 'Quantum physics of condensed matter' and 'Strongly correlated electrons solids', President of Russia (grants MK-614.2009.2 (IN) and MK-3227.2008.2 (ZP)), Scientific School (grant SS-1929.2008.2), Interdisciplinary UB-SB RAS project, Dynasty Foundation (ZP) and Russian Science Support Foundation (IN).
Предметные рубрики: T-C SUPERCONDUCTOR
IN-GAP STATES
SPIN CORRELATIONS
BAND
LA2-XSRXCUO4
EXCITATIONS
TRANSITION
EVOLUTION
SM2CUO4
OXIDES
Ключевые слова (''Своб.индексиров.''): antiferromagnetics--doping evolution--electron-doped--electronic correlation--emery model--experimental data--generalized tight bindings--high-t--hybrid scheme--magnetic orders--spin-liquid--tight binding model--two-regime--antiferromagnetism--cerium--cerium compounds--copper oxides--corundum--doping (additives)--fermi surface--fermions--tin--surfaces
Аннотация: Using a LDA + GTB (local density approximation + generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-T-c material Sm2-xCexCuO4. Parameters of the minimal tight-binding model for this system (the so-called three-band Emery model) were obtained within the NMTO (Nth-order muffin-tin orbital) method. The doping evolution of the dispersion and the Fermi surface in the presence of electronic correlations was investigated in two regimes of magnetic order: short-range (spin-liquid) and long-range (antiferromagnetic metal). Each regime is characterized by the specific topologies of the Fermi surfaces and we discuss their relation to recent experimental data.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sadreev A. F., Sukhunin Y. V., Petoral R. M., Uvdal K.
Заглавие : Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2004. - Vol. 120, Is. 2. - P954-960. - ISSN 0021-9606, DOI 10.1063/1.1631920
Примечания : Cited References: 38
Предметные рубрики: MOLECULAR-DYNAMICS SIMULATION
HYDROGEN-BOND
MONOLAYERS
MODEL
GOLD
PEPTIDES
ALKANETHIOLS
ACTIVATION
FILMS
CYS
Ключевые слова (''Своб.индексиров.''): gold--ground state--hydrogen bonds--molecules--phase transitions--self assembly--surfaces--temperature--arg-cysteamines--crystal surface--dipole moments--dipole-dipole interactions--molecular dynamics
Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nasluzov V. A., Rivanenkov V. V., Gordienko A. B., Neyman K. M., Birkenheuer U., Rosch N.
Заглавие : Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2001. - Vol. 115, Is. 17. - P8157-8171. - ISSN 0021-9606, DOI 10.1063/1.1407001
Примечания : Cited References: 88
Предметные рубрики: TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Ключевые слова (''Своб.индексиров.''): atoms--binding energy--computer simulation--electron energy levels--electronic structure--magnesia--oxygen--palladium--polarization--probability density function--quantum theory--relaxation processes--charged defects--cluster embedding--elastic polarizable environment--electron affinity--oxygen vacancies--adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhinin Y. V.
Заглавие : Phase transitions in self-assembled monolayers of alkanethiols containing the polar group
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 1998. - Vol. 87, Is. 1. - P115-122. - ISSN 1063-7761, DOI 10.1134/1.558645
Примечания : Cited References: 38
Предметные рубрики: ORGANIZED MOLECULAR ASSEMBLIES
ALKYL THIOL MONOLAYERS
STRUCTURAL CHARACTERIZATION
DYNAMICS SIMULATION
LANGMUIR MONOLAYER
SURFACES
GOLD
FILMS
AU(111)
MODEL
Аннотация: Equilibrium states of the system of self-assembled monolayers (SAMs) of n-alkanethiol molecules HS(CH2)(n-1)(X) with polar group X chemiabsorbed on the Au(111) crystal surface are considered. The couplings between the atoms (C, H) of the n-alkanethiols are approximated by the Lennard-Jones potential. The couplings between the n-alkanethiols and the crystal surface are approximated by the 12-3 potential. The interactions of polar groups and the self-images with the metal substrate are taken into consideration. The phase-transition temperatures, the structural order and equilibrium tilt, and the twist and azimuthal angles of the macromolecules, which depend on the dipole moments, are found. (C) 1998 American Institute of Physics.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gunyakov V. A., Parshin A. M., Shabanov V. F.
Заглавие : Investigation of the nematic-ferroelectric interface under a strong magnetic field
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 1998. - Vol. 105, Is. 12. - P761-765. - ISSN 0038-1098, DOI 10.1016/S0038-1098(97)10221-6
Примечания : Cited References: 14
Предметные рубрики: ANCHORING ENERGY
LIQUID-CRYSTAL
WALL INTERFACE
SURFACE
TRANSITION
Ключевые слова (''Своб.индексиров.''): ferroelectrics--liquid crystals--surfaces and interfaces--phase transitions--light absorption
Аннотация: The behaviour of methoxy benzylidene butyl aniline (MBBA) nematic liquid crystal on the;cleavage surface of triglycine sulphate under a strong magnetic field has been investigated. With the saturation regime obtained for the liquid crystal cell in fields up to 100 kOe, for the first time the possibility appears to determine not only the ordinary anchoring coefficient W-2, but the effective anchoring energy W* without any fitting procedure. Considerable difference in these parameters (two orders of magnitude) disagrees with "electrical" corrections of the Rapini-Papoular approximation. This discrepancy is connected with the surface polarization caused by spontaneous ordering of longitudinal components of MBBA molecular dipoles on interface. The form of the anisotropic interaction potential for such interfaces has to take into account polar effects in near-surface layers of the liquid crystal. (C) 1998 Elsevier Science Ltd.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sadreev A. F., Sukhinin Y. V.
Заглавие : Phase transitions in a system of CH3(CH2)(n-1) self-assembled on the Au(111) crystal surface
Место публикации : Phys. Rev. B: AMERICAN PHYSICAL SOC, 1996. - Vol. 54, Is. 24. - P17966-17973. - ISSN 1098-0121, DOI 10.1103/PhysRevB.54.17966
Примечания : Cited References: 44
Предметные рубрики: ORGANIZED MOLECULAR ASSEMBLIES
ALKYL THIOL MONOLAYERS
STRUCTURAL CHARACTERIZATION
DYNAMICS SIMULATION
DEVILS STAIRCASE
GOLD SURFACES
FILMS
MODEL
CHAIN
DIFFRACTION
Аннотация: The n-alkanethiols CH3(CH2)(n-1) on the crystal surface of gold (111) are considered. Couplings between atoms (C, H) of the n-alkanethiols were modelled by the Morse potential, and couplings between the n-alkanethiols and the crystal surface were modelled by 12-3 potentials. Because of symmetry Z(2) of the n-alkanethiols in a tilted state, the system can be reduced to the Ising model on the triangular lattice, the phase diagram of which can be explicitly considered. Depending on the choice of the coupling parameters, the ordered state of the system may form an incommensurate or 2X1 superstructure. The temperatures of the phase transition, equilibrium tilting, twisting, and azimuthal angles are found to depend on the Morse coupling constants.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Thermoactivated transport of molecules H-2 in narrow single-wall carbon nanotubes
Коллективы : RFBR [0602-16132]
Разночтения заглавия :авие SCOPUS: Thermoactivated transport of molecules H 2 in narrow single-wall carbon nanotubes
Место публикации : Eur. Phys. J. B: SPRINGER, 2009. - Vol. 69, Is. 3. - P363-368. - ISSN 1434-6028, DOI 10.1140/epjb/e2009-00152-1
Примечания : Cited References: 40. - We are grateful to S. G. Ovchinnikov for discussions. This work has been supported by RFBR grant 0602-16132.
Предметные рубрики: DIFFUSION
NANOPORES
ENERGY
MOTION
FLUIDS
Ключевые слова (''Своб.индексиров.''): hydrogen molecule--inner potential--lennard-jones potential--periodic potentials--plane wave--potential surfaces--single-wall carbon nanotubes--thermal fluctuations--tube walls--carbon nanotubes--hydrogen--molecules--single-walled carbon nanotubes (swcn)
Аннотация: By use both of the plane wave DFT and the empirical exp-6 Lennard-Jones potential methods we calculate the inner potential in narrow single-wall carbon nanotubes (SWCNT) (6, 0), (7, 0) and (3, 3) which affects the hydrogen molecules. The inner potential forms a goffered potential surface and can be approximated as V(z,r,phi)a parts per thousand 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. The rate hoppings is substantially depends on temperature because of thermal fluctuations of tube wall.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Parshin A. M., Shabanov V. F., Zyryanov V. Ya.
Заглавие : Light transmission of liquid crystal domains formed by polycarbonate surface
Место публикации : Opt. Mater. Express: Optical Society of America, 2016. - Vol. 6, Is. 9. - P.2841-2846. - ISSN 21593930 (ISSN), DOI 10.1364/OME.6.002841
Примечания : Cited References: 15. - This work was partially supported by the Russian Foundation for Basic Research (projects Nos. 15-02-06924 and 16-53-00073), and by the Siberian Branch of the Russian Academy of Sciences (SB RAS) through Complex Program No. II.2P 0358-2015-0011, 0358-2015-0010.
Ключевые слова (''Своб.индексиров.''): electric fields--electric lines--laser beams--liquid crystals--liquids--nematic liquid crystals--polycarbonates--refractive index--coherence distance--disclination lines--interference oscillations--liquid crystal layers--monochromatic lasers--polarization direction--polymer surfaces--radial orientation--light transmission
Аннотация: We investigate the optical transmission of a monochromatic laser beam passing through an individual domain of a nematic liquid crystal formed by the polycarbonate surface. The domain has the radial orientation structure with a disclination line on the polymer surface, which gradually transforms to "pseudoplanar" alignment at the coherence distance ? from the surface. The dependence of the optical transmittance on an electric field applied to the domain are different at various light polarization directions relative to the disclination lines and, in the absence of an analyzer, are accompanied by interference oscillations. To explain the results obtained, a domain is considered to be a gradient lens with the refractive index variable in the plane perpendicular to the laser beam and the resulting deflecting effect that was collected at the beam path through the liquid crystal layer. © 2016 Optical Society of America.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhlin Y., Romanchenko A., Vorobyev S., Karasev S., Volochaev M. N., Kamenskiy E., Burdakova E.
Заглавие : Ultrafine particles in ground sulfide ores: A comparison of four Cu-Ni ores from Siberia, Russia
Место публикации : Ore Geol. Rev.: Elsevier, 2017. - Vol. 81, Part 1. - P.1-9. - ISSN 0169-1368, DOI 10.1016/j.oregeorev.2016.10.024
Примечания : Cited References: 64. - This research was supported by the Russian Science Foundation, grant no. 14-17-00280.
Ключевые слова (''Своб.индексиров.''): cu-ni sulfide ores--ultrafine particles--mineral surfaces--colloids--beneficiation--environment
Аннотация: Nano-, submicro- and micrometer mineral particles may have an important role in beneficiation of metal ores and environmental impact, but their origin and characteristics are poorly understood. Here, we report data for the yield and the composition of fine fractions, and surfaces of several ground Cu-Ni sulfide ores studied using laser diffraction, scanning electron microscopy and energy dispersive X-ray analysis, X-ray photoelectron spectroscopy. Colloidal particles were characterized using dynamic light scattering, zeta-potential measurement, transmission electron microscopy and electron diffraction. The production of fines by dry milling was found to increase from about 0.01 vol.% to 0.2 vol.% for submicrometer particles and from ~ 0.5 vol.% to about 1.5 vol.% for particulate material less than 5 μm in the following order: Noril'sk disseminated low sulfide ore ≤ Noril'sk Cu-rich sulfide ore < Noril'sk valleriite ore < Kingash ore. For wet milling, the yield may be several times higher. Both surfaces of the milled ores and colloids were enriched in O, Mg, Si (largely as serpentine slimes) and depleted in sulfur, basic metals and iron, but colloidal valleriite, chalcopyrite, and oxidized pyrrhotite were found in the respective supernatants too. Typically, the colloidal particles form aggregates with an average hydrodynamic diameter of about 1 μm and a smaller number of ~ 5 μm species, except for valleriite ore, which exhibits a single size distribution peak at 2.7 μm. Zeta-potential, which characterizes the electric charge of the particles and dispersion stability of colloids, changed from − 25 mV for the low sulfide ore to about 0 mV for valleriite ore, and to + 15 mV for Kingash ore. Poor flotation recovery of metal from Kingash ore and Noril'sk valleriite ore is suggested to be due to both the large quantities and positive charge of hydrophilic ultrafine serpentine and/or magnesium hydroxide minerals. Resistance to oxidation and hence stability against aggregation of copper-bearing sulfide colloids in waste waters is expected to result in a negative impact on the environment.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Wigneron J. -P., Jackson T. J., O'Neill P., De Lannoy G., de Rosnay P., Walker J. P., Ferrazzoli P., Mironov V. L., Bircher S., Grant J. P., Kurum M., Schwank M., Munoz-Sabater J., Das N., Royer A., Al-Yaari A., Al Bitar A., Fernandez-Moran R., Lawrence H., Mialon A., Parrens M., Richaume P., Delwart S., Kerr Y.
Заглавие : Modelling the passive microwave signature from land surfaces: A review of recent results and application to the L-band SMOS & SMAP soil moisture retrieval algorithms
Место публикации : Remote Sens. Environ.: Elsevier, 2017. - Vol. 192. - P.238-262. - ISSN 00344257 (ISSN), DOI 10.1016/j.rse.2017.01.024
Примечания : Cited References: 187. - This research work was funded by CNES (Centre National d'Etudes Spatiales) through the Science TOSCA (Terre Océan Surfaces Continentales et Atmosphère) program. The authors wish to thank the three anonymous reviewers for their helpful comments and Sylvie Renaud (IMS) for fruitful discusions.
Ключевые слова (''Своб.индексиров.''): atmospheric temperature--climate models--moisture--moisture control--scanning antennas--soils--vegetation--experimental campaign--microwave brightness temperature--passive microwave signatures--semiempirical models--soil moisture retrievals--surface soil moisture--surface temperatures--system configurations--soil moisture
Аннотация: Two passive microwave missions are currently operating at L-band to monitor surface soil moisture (SM) over continental surfaces. The SMOS sensor, based on an innovative interferometric technology enabling multi-angular signatures of surfaces to be measured, was launched in November 2009. The SMAP sensor, based on a large mesh reflector 6 m in diameter providing a conically scanning antenna beam with a surface incidence angle of 40°, was launched in January of 2015. Over the last decade, an intense scientific activity has focused on the development of the SM retrieval algorithms for the two missions. This activity has relied on many field (mainly tower-based) and airborne experimental campaigns, and since 2010–2011, on the SMOS and Aquarius space-borne L-band observations. It has relied too on the use of numerical, physical and semi-empirical models to simulate the microwave brightness temperature of natural scenes for a variety of scenarios in terms of system configurations (polarization, incidence angle) and soil, vegetation and climate conditions. Key components of the inversion models have been evaluated and new parameterizations of the effects of the surface temperature, soil roughness, soil permittivity, and vegetation extinction and scattering have been developed. Among others, global maps of select radiative transfer parameters have been estimated very recently. Based on this intense activity, improvements of the SMOS and SMAP SM inversion algorithms have been proposed. Some of them have already been implemented, whereas others are currently being investigated. In this paper, we present a review of the significant progress which has been made over the last decade in this field of research with a focus on L-band, and a discussion on possible applications to the SMOS and SMAP soil moisture retrieval approaches. © 2017 Elsevier Inc.
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