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Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.] // J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P. 2003-2008, DOI 10.1021/jz300625t. - 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.). . - ISSN 1948-7185

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine + Graphene + Orbital calculations + Quantum chemistry + Silicon carbide
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
Кл.слова (ненормированные):
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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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
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Lundin, A. A.
Order dependence of the profile of the intensities of multiple-quantum coherences / A. A. Lundin, V. E. Zobov // J. Exp. Theor. Phys. - 2015. - Vol. 120, Is. 5. - P. 762-771, DOI 10.1134/S1063776115040093. - Cited References:62 . - ISSN 1063. - ISSN 1090-6509. -

РУБ Physics, Multidisciplinary
Рубрики:
PARAMAGNETIC SPIN SYSTEMS
   FREE-INDUCTION DECAY
   NMR-SPECTRA
   AUTOCORRELATION FUNCTIONS
   FLUCTUATION SPECTRUM
   TEMPERATURE DYNAMICS
   LINE-SHAPE
   SOLIDS
   IRREVERSIBILITY
   BEHAVIOR
Аннотация: A modification of the widespread phenomenological model theory of multiple-quantum (MQ) nuclear magnetic resonance spectra of a single cluster of correlated spins has been developed. In contrast to the mentioned theory, the size distribution of such clusters has been consistently taken into account. To obtain the distribution, solutions for the amplitudes of the expansion in the complete set of orthogonal operators are used. Expressions specifying the dependence of the profile of the intensities of MQ coherences on their number n (order) have been obtained. The total form of the dependence has been evaluated by means of the numerical implementation of the resulting expressions. The asymptotic expressions for large n values (wings of the spectrum) have been obtained analytically by the saddle-point method. It has been shown that the dependence under study has a Gaussian central part and exponential wings. The results obtained are in agreement with the previous calculations for some model systems and existing experimental data.

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Публикация на русском языке Лундин, Андрей Арнольдович. Зависимость профиля интенсивностей многоквантовых когерентностей от порядков [Текст] / А. А. Лундин, В. Е. Зобов // Журн. эксперим. и теор. физ. : Наука, 2015. - Т. 147 Вып. 5. - С. 885-895

Держатели документа:
Russian Acad Sci, Semenov Inst Chem Phys, Moscow 117977, Russia.
Russian Acad Sci, Akademgorodok, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zobov, V. E.; Зобов, Владимир Евгеньевич
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Nuclear spin resonance study of the ion mobility in a KHSeO4 crystal / Y. N. Ivanov [et al.] // Phys. Solid State. - 2004. - Vol. 46, Is. 10. - P. 1845-1850, DOI 10.1134/1.1809417. - Cited References: 15 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
POTASSIUM HYDROGEN SULFATE
EXCHANGE NMR
SOLIDS
Аннотация: The ion mobility in a crystal of partially deuterated potassium hydroselenate (KHSe) was studied using nuclear spin resonance (NSR) of H-1, H-2, Se-77, and K-39 in a wide temperature range. The temperature dependences of the deuterium NSR spectra above 360 K exhibit changes in the line shape characteristic of chemical exchange processes. These exchange processes were studied in detail using two-dimensional H-2 NSR spectroscopy. It was ascertained that the exchange between deuterons of hydrogen bonds take place in the entire temperature range under study. However, the measured conductivity was approximately one-hundredfold lower than that estimated from the exchange frequencies. It was assumed that the low conductivity in the temperature range under study is caused by closed dimers of SeO4 groups in the KHSe structure. (C) 2004 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Univ Leipzig, D-04103 Leipzig, Germany
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Leipzig University, Leipzig, D-04103, Germany

Доп.точки доступа:
Ivanov, Y. N.; Иванов, Юрий Николаевич; Sukhovskii, A. A.; Суховский, Андрей Андреевич; Aleksandrova, I. P.; Александрова, Инга Петровна; Totz, J.; Michel, D.
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Fedorov, A. S.
Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials / A. S. Fedorov // Phys. Solid State. - 1999. - Vol. 41, Is. 2. - P. 213-218, DOI 10.1134/1.1131090. - Cited References: 17 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE CALCULATIONS
   ALKALINE-EARTH OXIDES
   HIGH-PRESSURE
   FORMALISM
   SOLIDS
Аннотация: The standard ab initio scheme for calculating the structure of crystals using nonlocal pseudopotentials is modified for use in curvilinear coordinates. A method for solving the Poisson equation for the Coulomb potential in a curved space in the k representation is found. It is shown in the example of calculations for crystals of insulators having an NaCl structure that the employment of a curved space permits a very significant decrease in the required size of the basis set. (C) 1999 American Institute of Physics. [S1063-7834(99)01102-8].

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Федоров, Александр Семенович
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Orientational dependence of the tails of dipole-broadened NMR spectra in crystals / V. E. Zobov [et al.] // J. Exp. Theor. Phys. - 1999. - Vol. 88, Is. 1. - P. 157-167, DOI 10.1134/1.558778. - Cited References: 36 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
NUCLEAR-DOUBLE-RESONANCE
   FLUCTUATION SPECTRUM
   CROSS-RELAXATION
   SOLIDS
   DIFFUSION
   MEMORY
   SHAPE
Аннотация: This paper describes experimental and theoretical studies of the tails of the dipole-broadened nuclear magnetic resonance (NMR) absorption spectra of F-19 in isomorphic single crystals of BaF2 and CaF2 with the magnetic field directed along three crystallographic axes. The results obtained by directly measuring the derivative of the tail of the NMR absorption spectrum and the falloffs of the Engelsberg-Lowe free precession after Fourier transformation qualitatively agree. It is shown that the shape of the tail is well described by an exponential function in which the orientational dependence of the exponent does not reduce to variation of the second moment. The observed shape of the tail and the orientational dependence of its parameters are explained on the basis of a self-consistent fluctuating-local-field theory. Nonlinear integral equations are derived for the correlation functions, taking into account the changes of the actual number of nearest neighbors caused by the anisotropy of the dipole-dipole interaction and the contribution of lattice sums with loops. The equations are solved numerically. Good agreement is obtained for the computed dropoffs of the free precession, the NMR spectra, and the cross-polarization rates with the experimental results. (C) 1999 American Institute of Physics. [S1063-7761(99)02401-4].

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia
ИФ СО РАН
ИХХТ СО РАН

Доп.точки доступа:
Zobov, V. E.; Зобов, Владимир Евгеньевич; Ivanov, Y. N.; Иванов, Юрий Николаевич; Popov, M. A.; Livshits, A. I.
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Deich, L. I.
Far-infrared attenuation in glasses / L. I. Deich // Phys. Rev. B. - 1994. - Vol. 49, Is. 1. - P. 109-113, DOI 10.1103/PhysRevB.49.109. - Cited References: 29 . - ISSN 0163-1829

РУБ Physics, Condensed Matter
Рубрики:
VITREOUS SILICA
   TEMPERATURE
   MODEL
   LOCALIZATION
   ABSORPTION
   SOLIDS
   STATES
Аннотация: The influence of quasilocal vibrations on the far-infrared spectra of glasses is investigated under the supposition that the quasilocal vibrations are directly inactive in the attenuation. It is shown that taking into account phonon-quasilocal-vibration coupling and both medium- and short-range structure of the inhomogeneities of a photon-phonon coupling parameter can give rise to an attenuation curve similar to one observed for a-SiO2 and related materials.

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Держатели документа:
L. V. Kirensky Institute of Physics, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Дейч, Лев Исаакович
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    Lundin, A. A.
    Decoherence-induced stabilization of the multiple-quantum NMR-spectrum width / A. A. Lundin, V. E. Zobov // Appl. Magn. Reson. - 2016. - Vol. 47, Is. 7. - P. 701-710, DOI 10.1007/s00723-016-0770-z. - Cited References:26 . - ISSN 0937-9347. - ISSN 1613-7507
   Перевод заглавия: Cтабилизация ширины многоквантового спектра ЯМР вследствие затухания

РУБ Physics, Atomic, Molecular & Chemical + Spectroscopy
Рубрики:
SIMULATIONS
   DYNAMICS
   SYSTEMS
   SOLIDS
Аннотация: The time dependence of an increase in the number of correlated spins in cluster was calculated for a particular variant of multiple-quantum (MQ) nuclear magnetic resonance spectroscopy using an effective two-quantum Hamiltonian that includes conventional secular nuclear dipole-dipole interaction as a weak perturbation at the stage of correlation preparation. It was shown that the cluster size grows steadily, while the width of the MQ spectrum stabilizes because the decay rates of the spectral components located at different areas of the MQ spectrum are different. The MQ bandwidth was also calculated as a function of the preparation time for various perturbation strengths. The results obtained are in excellent agreement with the experimental data reported in Alvarez and Suter (Phys Rev A 84:012320, 2011).

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Держатели документа:
Russian Acad Sci, Semenov Inst Chem Phys, Ul Kosygina 4, Moscow 117977, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zobov, V. E.; Зобов, Владимир Евгеньевич
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    Lundin, A. A.
    Asymptotic similarity of time correlation functions and shape of the 13C and 29Si NMR spectra in diamond and silicon / A. A. Lundin, V. E. Zobov // J. Exp. Theor. Phys. - 2018. - Vol. 127, Is. 2. - P. 305-315, DOI 10.1134/S1063776118080216. - Cited References: 47. - We thank V.A. Atsarkin, V.V. Demidov, F.S. Dzheparov, and E. B. Feldman for the discussion of our results. This work was supported by a subsidy allocated by the Institute of Chemical Physics of the Russian Academy of Science for the State assignment, theme 0082-2018-0005, code TSITIS AAAA-A18-118020690203. . - ISSN 1063-7761. - ISSN 1090-6509
Рубрики:
SPIN SYSTEMS
   LINE-SHAPES
   RELAXATION
   SOLIDS
   PARAMAGNETS
   RESONANCE
Аннотация: Based on the proposed theory, we have investigated the shape of the NMR absorption spectra for 13C and 29Si nuclei in diamond and silicon crystals attributable to the internuclear dipole–dipole interaction. In accordance with the available experimental data, we have considered both crystals with a 100% content of magnetoactive isotopes and crystals with a comparatively low dilution by nonmagnetic nuclei. The time correlation functions (the first of which is the Fourier transform of the NMR spectrum) arising in an infinite chain of coupled differential equations are shown to be mutually similar with a slight time delay. The proposed theory allows the spectrum to be calculated analytically. The results obtained agree satisfactorily with the experimental ones. It is noted that the mutual similarity of the time correlation functions is probably a corollary of the development of dynamical chaos in the system.

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Публикация на русском языке Лундин, Андрей Арнольдович. Асимптотическое подобие временных корреляционных функций и форма спектров ЯМР 13C и 29Si в алмазе и кремнии [Текст] / А. А. Лундин, В. Е. Зобов // Журн. эксперим. и теор. физ. - 2018. - Т. 154 Вып. 2. - С. 354–367

Держатели документа:
Russian Acad Sci, Semenov Inst Chem Phys, Vorobevskoe Sh 26, Moscow 117977, Russia.
Russian Acad Sci, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk Sci Ctr,Siberian Branch, Akademgorodok 50, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zobov, V. E.; Зобов, Владимир Евгеньевич; Institute of Chemical Physics of the Russian Academy of Science [0082-2018-0005, TSITIS AAAA-A18-118020690203]
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