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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
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Atomic current in optical lattices: Reexamination of the Esaki-Tsu equation / A. R. Kolovsky // Phys. Rev. A. - 2008. - Vol. 77, Is. 6. - P063604, DOI 10.1103/PhysRevA.77.063604. - Cited Reference Count: 13 . - JUN. - ISSN 1050-2947
Кл.слова (ненормированные):
Atomic physics -- Atoms -- Crystal lattices -- Optical materials -- Standards -- Systems analysis -- Velocity control -- American Physical Society (APS) -- Drift currents -- Master equations -- Optical lattices (OL) -- standard form -- Velocity distribution
Аннотация: This paper discusses the master equation approach to the derivation of the Esaki-Tsu equation for drift current. It is shown that the relaxation term in the master equation can be identified by measuring the velocity distribution of the carriers. We also show that the standard form of the relaxation term, used earlier to derive the Esaki-Tsu equation, predicts unphysical velocity distribution. We suggest a more elaborate relaxation term, which is argued to correctly capture the effect of a bosonic bath in experiments on atomic current in optical lattices.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич
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    Atomic layer deposition ZnO on porous Al2O3 nanofibers film / A. S. Voronin, A. N. Masiygin, M. S. Molokeev, S. V. Khartov // J. Phys. Conf. Ser. - 2020. - Vol. 1679, Is. 2. - Ст. 022072DOI 10.1088/1742-6596/1679/2/022072. - Cited References: 10. - Studies by scanning electron microscopy and X-ray powder diffraction were performed on the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center «Krasnoyarsk Science Center SB RAS». The transmission electron microscopy investigations were conducted in the SFU Joint Scientific Center supported by the State assignment (#FSRZ-2020-0011) of the Ministry of Science and Higher Education of the Russian Federation
   Перевод заглавия: Нанесение атомного слоя ZnO на пленку из пористых нановолокон Al2O3
Кл.слова (ненормированные):
Alumina -- Aluminum oxide -- Atomic layer deposition -- Atoms -- Composite structures -- High resolution transmission electron microscopy -- II-VI semiconductors -- Nanofibers -- Oxide minerals -- Scanning electron microscopy
Аннотация: The paper presents the results of the formation and study of the morphological and structural characteristics of the mesoporous ZnO / Al2O3 nanofibers film (ZANF). The deposition of a ZnO layer on Al2O3 nanofibers film (ANF) ~ 1 µm thick was carried out by the method of atomic layer deposition. The morphology of the mesoporous composite layer ZnO / Al2O3 (ZANF) has been studied by scanning and transmission electron microscopy. It is shown that in the process of atomic layer deposition, the ZnO layer grows according to the Stranski-Krastanov mechanism. A ZnO layer less than 5 nm thick gives an island structure in which Al2O3 nanofibers are uniformly coated with ZnO particles, an increase in the ZnO layer thickness to 15 nm demonstrates a continuous coating of Al2O3 nanofibers. The system has a core-shell structure. The resulting composite structures are promising for applications in photocatalysis and gas sensing.

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Держатели документа:
Federal Research Center Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences (KSC SB RAS), Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Reshetnev Siberian State University Science and Technology, Krasnoyarsk, 660037, Russian Federation
Kirensky Institute of Physics (FRC KSC SB RAS), Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Voronin, A. S.; Masiygin, A. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Khartov, S. V.; International Scientific Conference on Applied Physics, Information Technologies and Engineering(2nd ; 25 September - 4 October 2020 ; Krasnoyarsk, Russian Federation)
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    Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27). - Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27] . - SEP 9. - ISSN 1932-7447
Рубрики:
DENSITY-FUNCTIONAL METHODS
   GROWTH
   EXCHANGE
   NANOHELICES
   NANOSPRINGS
Кл.слова (ненормированные):
Ab initio -- Atomic structure -- Chiral complexes -- Consecutive shifts -- DFT method -- Energetic stability -- HOMO-LUMO gaps -- Metastable structures -- Potential barriers -- Si atoms -- Silicon Nanowires -- Unit cell parameters -- Atoms -- Chirality -- Electronic structure -- Enantiomers -- Metastable phases -- Nanowires -- Stereochemistry -- Wire -- Crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A.
}
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Kolovsky, A. R.
Atomtronics: Landauer-Büttiker equation for bosonic carriers / A. R. Kolovsky, S. M. Wimberger // Humboldt Kolleg. Controlling quantum matter: From ultracold atoms to solids : conference materials. - 2018

Материалы конференции,
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Доп.точки доступа:
Wimberger, Sandro; Коловский, Андрей Радиевич; Controlling quantum matter: From ultracold atoms to solids, Humboldt Kolleg(2018 ; July 29 - August 2 ; Vilnius, Lithuania); Vilnius UniversityLithuanian Physical Society
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    Atypical quantum confinement effect in silicon nanowires / P. B. Sorokin [et al.] // J. Phys. Chem. A. - 2008. - Vol. 112, Is. 40. - P9955-9964, DOI 10.1021/jp805069b. - Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. - Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096] . - OCT 9. - ISSN 1089-5639
Рубрики:
ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SI
   DENSITY
   WIRES
   EXCHANGE
   ATOMS
   DOTS
Кл.слова (ненормированные):
Electric wire -- Energy gap -- Gallium alloys -- Mathematical models -- Nanostructured materials -- Nanostructures -- Nanowires -- Quantum confinement -- Quantum electronics -- Semiconductor quantum dots -- Silicon -- Ami methods -- Band gaps -- Blue shifts -- Dinger equations -- Linear junctions -- Monotonic decreases -- Quantum confinement effects -- Quantum dots -- Semiempirical -- Silicon nanowires -- System sizes -- Theoretical models -- Nanocrystalline silicon -- nanowire -- quantum dot -- silicon -- article -- chemistry -- electron -- quantum theory -- Electrons -- Nanowires -- Quantum Dots -- Quantum Theory -- Silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
RAS, N M Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Sorokin, P. B.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.; Chernozatonskii, L.A.; Fedorov, D.G.
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Bloch Dynamics of Interacting Cold Atoms [Text] / A. R. Kolovsky, H. J. Korsch // International Seminar and Workshop on Nonlinear Phenomena in Degenerate Quantum Gases, Ourense, Spain April : Conference Abstracts. - 2010. - P46

Доп.точки доступа:
Kolovsky, A.R.; Korsch, H.J.; International Seminar and Workshop on Nonlinear Phenomena in Degenerate Quantum Gases(2010 ; Apr. ; Ourense, Spain)
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    Bloch oscillations of Bose-Einstein condensates: Quantum counterpart of dynamical instability / A. R. Kolovsky, H. J. Korsch, E. M. Graefe // Phys. Rev. A. - 2009. - Vol. 80, Is. 2, DOI 10.1103/PhysRevA.80.023617. - Cited Reference Count: 35. - Гранты: We thank D. Witthaut and F. Trimborn for valuable comments. Support from the Deutsche Forschungsgemeinschaft via the Graduiertenkolleg "Nichtlineare Optik und Ultrakurzzeitphysik" is gratefully acknowledged. - Финансирующая организация: Deutsche Forschungsgemeinschaft . - ISSN 1050-2947
Рубрики:
OPTICAL LATTICE
   ATOMS
Кл.слова (ненормированные):
Bloch dynamics -- Bloch oscillations -- Bogoliubov -- Bose-Einstein condensates -- Chaotic dynamics -- Cold atoms -- Decoherence -- Dinger equation -- Dynamical instabilities -- Equipartition -- Hubbard -- Mean-field -- Optical lattices -- Quantum counterpart -- Quasi-one-dimensional -- Quasimomentum -- Bose-Einstein condensation -- Hamiltonians -- Nonlinear equations -- Steam condensers -- Stability
Аннотация: We study the Bloch dynamics of a quasi-one-dimensional Bose-Einstein condensate of cold atoms in a tilted optical lattice modeled by a Hamiltonian of Bose-Hubbard type. The corresponding mean-field system described by a discrete nonlinear Schrodinger equation can exhibit dynamical (or modulation) instability due to chaotic dynamics and equipartition over the quasimomentum modes. It is shown that these phenomena are related to Bogoliubov's depletion of the Bose-Einstein condensate and a decoherence of the condensate in the many-particle description. Three types of dynamics are distinguished: (i) decaying oscillations in the region of dynamical instability and (ii) persisting Bloch oscillations or (iii) periodic decay and revivals in the region of stability.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660036, Russia
Tech Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Korsch, H. J.; Graefe, E. M.
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Gluck, M.
Bloch particle in the presence of dc and ac fields / M. . Gluck, A. R. Kolovsky, H. J. Korsch // Phys. Lett. A. - 1998. - Vol. 249, Is. 5-6. - P. 483-488, DOI 10.1016/S0375-9601(98)00763-4. - Cited References: 21 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
DYNAMIC LOCALIZATION
ELECTRONS
ATOMS
Кл.слова (ненормированные):
Wannier-Bloch states -- quantum chaos
Аннотация: In this Letter we study the metastable states of a Bloch particle in the presence of external ac and de fields. For the resonance condition between the period of the driving frequency and the Bloch period, the complex quasi-energies are numerically calculated for two qualitatively different regimes (quasi-regular and chaotic) of the system dynamics. For the chaotic regime an effect of quantum stabilization, which suppresses the classical decay mechanism, is found. This effect is demonstrated to be a kind of quantum phenomenon sensitive to the resonance condition. (C) 1998 Elsevier Science B.V.

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Держатели документа:
Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Fachbereich Physik, Universitat Kaiserslautern, D-67653 Kaiserslautern, Germany
L.V. Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Korsch, H. J.
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10.

Kolovsky, A. R.
Bogoliubov depletion of the fragmented condensate in the bosonic flux ladder / A. R. Kolovsky // Phys. Rev. A. - 2017. - Vol. 95, Is. 3. - Ст. 033622, DOI 10.1103/PhysRevA.95.033622. - Cited References: 31. - The author acknowledges discussions with A. Eckardt, the hospitality of MPIPKS in Dresden, and financial support from Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, and Krasnoyarsk Region Science and Technology Support Fund through Grant No. 16-42-240746. . - ISSN 1050-2947
Кл.слова (ненормированные):
Bosons -- Crystal lattices -- Ladders -- Optical lattices -- Bogoliubov -- Dispersion relations -- Interacting bosons -- Ultracold atoms -- Ground state
Аннотация: We theoretically analyze the ground state of weakly interacting bosons in the flux ladder - the system that has been recently realized by means of ultracold atoms in the specially designed optical lattice [M. Atala, M. Aidelsburger, M. Lohse, J. T. Barreiro, B. Paredes, and I. Bloch, Nat. Phys. 10, 588 (2014)1745-247310.1038/nphys2998]. It is argued that, for the system parameters corresponding to two degenerate minima in the Bloch dispersion relation, the ground state is a fragmented condensate. We study the Bogoliubov depletion of this condensate and discuss the role of boundary conditions. © 2017 American Physical Society.

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Коловский, Андрей Радиевич
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11.

    Kolovsky, A. R.
    Bose-Hubbard Hamiltonian: Quantum chaos approach / A. R. Kolovsky // Int. J. Mod. Phys. B. - 2016. - Vol. 30, Is. 10. - Ст. 1630009, DOI 10.1142/S0217979216300097. - Cited References:42 . - ISSN 0217-9792. - ISSN 1793-6578
   Перевод заглавия: Гамильтониан Бозе-Хаббарда: подход с точки зрения квантового хаоса

РУБ Physics, Applied + Physics, Condensed Matter + Physics, Mathematical
Рубрики:
Optical lattice
   Dynamics
   Atoms
   States
   Model
Кл.слова (ненормированные):
Cold atoms in optical lattices -- quantum transport -- nonlinear dynamics and chaos
Аннотация: We discuss applications of the theory of quantum chaos to one of the paradigm models of many-body quantum physics - the Bose-Hubbard (BH) model, which describes, in particular, interacting ultracold Bose atoms in an optical lattice. After preliminary, pure quantum analysis of the system we introduce the classical counterpart of the BH model and the governing semiclassical equations of motion. We analyze these equations for the problem of Bloch oscillations (BOs) of cold atoms where a number of experimental results are available. The paper is written for nonexperts and can be viewed as an introduction to the field.

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Коловский, Андрей Радиевич
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12.

Golovnev, N.
Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI / N. Golovnev, M. Molokeev // Acta Crystallographica Section C Crystal Structure Communications. - 2013. - Vol. 69, Pt. 7. - P. 704-708, DOI 10.1107/S0108270113014078 . - ISSN 0108-2701
Кл.слова (ненормированные):
2-thiobarbituric acid -- Coordinated water -- Dihydrates -- Edge sharing -- Hydrogen bonding interactions -- Three-dimensional networks -- Atoms -- Complex networks -- Hydrogen bonds -- Ligands -- Negative ions -- Positive ions -- Three dimensional -- Lithium
Аннотация: The structures of the LiI and NaI salts of 2-thiobarbituric acid (2-sulfanylidene-1-3-diazinane-4,6-dione, H 2TBA) have been studied. μ-Aqua-octaaquabis(μ-2- thiobarbiturato-κ2 O:O′)bis(2-thiobarbiturato-κO) tetralithium(I) dihydrate, [Li4(C4H3N 2O2S)4(H2O)9]·2H 2O, (I), crystallizes with four symmetry-independent four-coordinated LiI cations and four independent HTBA- anions. The structure contains two structurally non-equivalent LiI cations and two non-equivalent HTBA- anions (bridging and terminal). Eight of the coordinated water ligands are terminal and the ninth acts as a bridge between LiI cations. Discrete [Li4(HTBA)4(H2O)9] ·2H2O complexes form two-dimensional layers. Neighbouring layers are connected via hydrogen-bonding interactions, resulting in a three-dimensional network. Poly[μ2-aqua-tetraaqua(μ4-2- thiobarbiturato-κ4 O:O:S:S)(μ2-thiobarbiturato- κ2 O:S)disodium(I)], [Na2(C4H 3N2O2S)2(H2O) 5] n , (II), crystallizes with six-coordinated NaI cations. The octahedra are pairwise connected through edge-sharing by a water O atom and an O atom from the μ4-HTBA- ligand, and these pairs are further top-shared by the S atoms to form continuous chains along the a direction. Two independent HTBA- ligands integrate the chains to give a three-dimensional network. © 2013 International Union of Crystallography.

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Держатели документа:
Siberian State Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич
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13.

Kolovsky, A. R.
Bright Solitons and Self-Trapping with a Bose-Einstein Condensate of Atoms in Dri ven Tilted Optical Lattices [Text] / Andrey R. Kolovsky // Phys. Rev. A. - 2010. - Vol. 82. - P011601-4(R)

Доп.точки доступа:
Коловский, Андрей Радиевич
Свободных экз. нет}
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14.

Brownian dynamic of laser cooling and crystallization of electron-ion plasma / A. P. Gavriliuk [et al.] // Phys. Rev. E. - 2009. - Vol. 80, Is. 5. - Ст. 56404, DOI 10.1103/PhysRevE.80.056404. - Cited References: 29 . - ISSN 1539-3755

РУБ Physics, Fluids & Plasmas + Physics, Mathematical
Рубрики:
ULTRACOLD NEUTRAL PLASMAS
   OPTICAL MOLASSES
   LIQUIDS
   ATOMS
   TRAP
Кл.слова (ненормированные):
Brownian motion -- laser cooling -- plasma collision processes -- plasma light propagation -- plasma nonlinear processes -- plasma simulation -- plasma transport processes -- Brownian Dynamics -- Brownian dynamics simulations -- Electron ion plasma -- Electron subsystem -- Friction force -- Ionic structure -- Nonlinear dependence -- Plasma cooling -- Brownian movement -- Crystallization -- Ions -- Laser cooling -- Lasers -- Cooling
Аннотация: Laser cooling and crystallization of electron-ion plasma is studied using the Brownian dynamics simulation technique and taking into consideration the interaction of ions with the electron subsystem. It has been shown that the nonlinear dependence of laser friction force on the velocity of ions has to be taken into account in order to simulate in an adequate manner the cooling dynamics and obtain a correct estimate for minimum temperatures. It has been found that times required for formation of an ordered ionic structure can be much longer than the typical plasma cooling time.

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Держатели документа:
[Gavriliuk, A. P.
Krasnov, I. V.
Shaparev, N. Ya.] Russian Acad Sci, Inst Computat Modeling, Krasnoyarsk, Russia
[Isaev, I. L.
Karpov, S. V.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk, Russia
[Karpov, S. V.] Siberian Fed Univ, Krasnoyarsk, Russia
ИФ СО РАН
Institute of Computational Modeling, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
L.V. Kirenskiy Institute of Physics, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Gavriliuk, A. P.; Isaev, I. L.; Исаев, Иван Леонидович; Karpov, S. V.; Карпов, Сергей Васильевич; Krasnov, I. V.; Shaparev, N. Y.
}
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15.

    Chemistry of vinylidene complexes. XVIII. Synthesis and molecular structure of the novel trinuclear mu(3)-vinylidene complex CpReFePt(mu(3)-C=CHPh)(CO)(6)(PPh(3)) / A. B. Antonova [et al.] // J. Organomet. Chem. - 2009. - Vol. 694, Is. 1. - P. 127-130, DOI 10.1016/j.jorganchem.2008.08.037. - Cited Reference Count: 17. - Гранты: This work was supported by the Council of the Russian Federation President for Support of Young Scientists and Leading Scientific Schools (Project No. NSch-4137.2006.2) and the Krasnoyarsk Regional Science Foundation (Grants 10TS145 and 17G002). - Финансирующая организация: Council of the Russian Federation President for Support of Young Scientists and Leading Scientific Schools [NSch-4137.2006.2]; Krasnoyarsk Regional Science Foundation [10TS145, 17G002] . - ISSN 0022-328X
Рубрики:
CLUSTERS
   CRYSTAL
   MNFEPT
Кл.слова (ненормированные):
Vinylidene complexes -- Heterometallic clusters -- Rhenium -- Iron -- Platinum -- Crystal structure -- Crystal structure -- Heterometallic clusters -- Iron -- Platinum -- Rhenium -- Vinylidene complexes -- Atomic physics -- Atoms -- Bond length -- Chemical bonds -- Coordination reactions -- Crystal structure -- Iron compounds -- Nuclear magnetic resonance -- Nuclear magnetic resonance spectroscopy -- Platinum -- Quantum chemistry -- Rhenium -- Rhenium compounds -- Bond angles -- Co groups -- Double bonds -- Fe atoms -- Heterometallic -- Heterometallic clusters -- Pt atoms -- Trimetallic -- Vinylidene complexes -- X-ray diffractions -- Platinum compounds
Аннотация: The interaction between Cp(CO)(2)RePt(mu-C=CHPh)(PPh(3))(2) (1) and Fe(2)(CO)(9) afforded the new heterometallic mu(3)-vinylidene cluster CpReFePt(mu(3)-C=CHPh)(CO)(6)(PPh(3)) (2). An X-ray diffraction study shows the complex 2 possesses a trimetallic Re-Fe-Pt chain core. The bond lengths are Re-Fe 2.8221(8), Fe-Pt 2.5813(8) angstrom; the Re center dot center dot center dot Pt distance is 3.3523(7) angstrom; the bond angle Re-Fe-Pt is 76.55(3)degrees. The mu(3)-C=CHPh ligand is eta(1)-bound to the Re and Pt atoms and eta(2)-coordinated to the Fe atom. The C=C bond length is 1.412(4) angstrom. The Pt atom is coordinated by the PPh(3) and CO groups. Complex 2 is characterized by the IR and (1)H, (13)C and (31)P NMR spectra. (C) 2008 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660049, Russia
Russian Acad Sci, Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia

Доп.точки доступа:
Antonova, A.B.; Chudin, O.S.; Pavlenko, N.I.; Sokolenko, W.A.; Rubaylo, A.I.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Semeikin, O.V.
}
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16.

Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) / V. A. Nasluzov [et al.] // J. Chem. Phys. - 2001. - Vol. 115, Is. 17. - P. 8157-8171, DOI 10.1063/1.1407001. - Cited References: 88 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
TRANSITION-METAL ATOMS
   AB-INITIO
   OXIDE SURFACES
   ELECTRONIC-PROPERTIES
   ENERGY CALCULATIONS
   MOLECULAR-DYNAMICS
   MOTT-LITTLETON
   MADELUNG FIELD
   IONIC-CRYSTAL
   MGO
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Tech Univ Munich, Inst Phys & Theoret Chem, D-85747 Garching, Germany
Kemerovo State Univ, Dept Phys, Kemerovo 650043, Russia
ИХХТ СО РАН
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Institut fur Physikalische und Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rosch, N.
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17.

Krasnov, I. V.
Confinement of atoms with nondegenerate ground states in a three-dimensional dissipative optical superlattice / I. V. Krasnov, S. P. Polyutov // JETP Letters. - 2002. - Vol. 76, Is. 5. - P. 270-274, DOI 10.1134/1.1520619. - Cited References: 15 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
RADIATION-PRESSURE
FORCE
Аннотация: Based on the developed kinetic theory of rectified radiative forces, we found sufficient conditions for purely optical (nonmagnetic) three-dimensional confinement and cooling of atoms with the J = 0 -- J = 1 quantum transition in a weak field of mutually orthogonal bichromatic standing waves. We show that a deep stable atom localization of atoms in the cells of an effective light superlattice (with a spacing much larger than the light wavelength) can be achieved by controlling the phase shifts (time-difference phase) of the temporal oscillations in orthogonally polarized field components and by specially choosing the field parameters. The proposed scheme of purely optical confinement can be directly used for a large group of atoms like Yb isotopes and alkali-earth elements with even-even nuclei. (C) 2002 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, Inst Computat Modeling, Siberian Div, Krasnoyarsk 660036, Russia
ИВМ СО РАН
Institute for Computational Modeling, Russian Academy of Sciences, Siberian Division, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Polyutov, S. P.
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18.

Kolovsky, A. R.
Creating artificial magnetic fields for cold atoms by photon-assisted tunneling / A. R. Kolovsky // Europhys. Lett. - 2011. - Vol. 93, Is. 2. - Ст. 20003, DOI 10.1209/0295-5075/93/20003. - Cited References: 20. - This work was supported by Russian Foundation for Basic Research, grant RFBR-10-02-00171-a. . - ISSN 0295-5075

РУБ Physics, Multidisciplinary
Рубрики:
BLOCH OSCILLATIONS
OPTICAL LATTICES
NEUTRAL ATOMS
Аннотация: This paper proposes a simple setup for introducing an artificial magnetic field for neutral atoms in 2D optical lattices. This setup is based on the phenomenon of photon-assisted tunneling and involves a low-frequency periodic driving of the optical lattice. This low-frequency driving does not affect the electronic structure of the atom and can be easily realized by the same means which are employed to create the lattice. We also address the problem of detecting this effective magnetic field. In particular, we study the center-of-mass wave packet dynamics, which is shown to exhibit certain features of cyclotron dynamics of a classical charged particle. Copyright (C) EPLA, 2011

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Держатели документа:
[Kolovsky, A. R.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kolovsky, A. R.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation
Siberian Federal University, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Коловский, Андрей Радиевич
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19.

Vasiliev, A. D.
Crystal structure of hexakis(thiourea)-bis((μ-perchlorato-O,O')- (perchlorato-O)-bismuth) diperchlorate / A. D. Vasiliev, N. N. Golovnev // Russ. J. Coordin. Chem. - 2013. - Vol. 39, Is. 2. - P. 161-164, DOI 10.1134/S1070328413020097 . - ISSN 1070-3284
Кл.слова (ненормированные):
Crystallographic data -- Hydrogen atoms -- Hydrogen bond networks -- IR and Raman spectroscopy -- Space Groups -- Sulfur atoms -- Atoms -- Complex networks -- Hydrogen bonds -- Raman spectroscopy -- Single crystals -- X ray diffraction -- Thioureas
Аннотация: The complex[Bi2(Tu)6(ClO4) 4](ClO4)2 (I) (Tu is thiourea) was synthesized and studied by X-ray diffraction. The crystallographic data of I are: a = 14.205(1) A, b = 13.083(1) A, c = 22.078(2) A, ? = 96.182(1), V = 4079.1(7) A3, space group C2/c, Z = 4. The molecule is located on a twofold axis and consists of the binuclear cation [Bi2(Tu)6(ClO4)4]2+ and two outer-sphere anions Cl 4 -. The Bi-S bond lengths are 2.61-2.62 A. For each terminal and bridging ClO 4 - ion, one Bi-O distance varies from 2.744 to 3.048 3.269 structure contains a hydrogen bond network involving all hydrogen atoms. The IR and Raman spectroscopy data confirm the thiourea coordination by the sulfur atom. В© 2013 Pleiades Publishing, Ltd.

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Публикация на русском языке Васильев, Александр Дмитриевич. Кристаллическая структура диперхлората гексакис(тиомоче-вина)-бис((μ-перхлорато-О,О′)-(перхлрато-О)-висмута) [Текст] / А. Д. Васильев, Н. Н. Головнёв // Координ. химия. - 2013. - Т. 39 № 2. - С. 71-74

Держатели документа:
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk, Russia

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Васильев, Александр Дмитриевич
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20.

KAZANTSEV, A. P.
DEEP POTENTIAL WELLS AND ROTATION OF ATOMS IN A LIGHT-FIELD / A. P. KAZANTSEV, I. V. KRASNOV // Phys. Lett. A. - 1988. - Vol. 127, Is. 1. - P. 33-36, DOI 10.1016/0375-9601(88)90960-7. - Cited References: 15 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary

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Держатели документа:
ACAD SCI USSR,CTR COMP,KRASNOYARSK,USSR
ИВМ СО РАН
Доп.точки доступа:
KRASNOV, I. V.
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