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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) : Lundin A. A., Zobov V. E.
Заглавие : Order dependence of the profile of the intensities of multiple-quantum coherences
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 5. - P.762-771. - ISSN 1063, DOI 10.1134/S1063776115040093. - ISSN 10906509(eISSN)
Примечания : Cited References:62
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanov Y. N., Sukhovskii A. A., Aleksandrova I. P., Totz J., Michel D.
Заглавие : Nuclear spin resonance study of the ion mobility in a KHSeO4 crystal
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 10. - P1845-1850. - ISSN 1063-7834, DOI 10.1134/1.1809417
Примечания : Cited References: 15
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S.
Заглавие : Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1999. - Vol. 41, Is. 2. - P213-218. - ISSN 1063-7834, DOI 10.1134/1.1131090
Примечания : Cited References: 17
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zobov V. E., Ivanov Y. N., Popov M. A., Livshits A. I.
Заглавие : Orientational dependence of the tails of dipole-broadened NMR spectra in crystals
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 1999. - Vol. 88, Is. 1. - P157-167. - ISSN 1063-7761, DOI 10.1134/1.558778
Примечания : Cited References: 36
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Deich L. I.
Заглавие : Far-infrared attenuation in glasses
Разночтения заглавия :авие SCOPUS: Far-infrared attenuation in glasses
Место публикации : Phys. Rev. B. - 1994. - Vol. 49, Is. 1. - P.109-113. - ISSN 0163-1829, DOI 10.1103/PhysRevB.49.109
Примечания : Cited References: 29
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lundin A. A., Zobov V. E.
Заглавие : Decoherence-induced stabilization of the multiple-quantum NMR-spectrum width
Место публикации : Appl. Magn. Reson.: Springer, 2016. - Vol. 47, Is. 7. - P.701-710. - ISSN 0937-9347, DOI 10.1007/s00723-016-0770-z. - ISSN 1613-7507(eISSN)
Примечания : Cited References:26
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lundin A. A., Zobov V. E.
Заглавие : Asymptotic similarity of time correlation functions and shape of the 13C and 29Si NMR spectra in diamond and silicon
Коллективы : Institute of Chemical Physics of the Russian Academy of Science [0082-2018-0005, TSITIS AAAA-A18-118020690203]
Место публикации : J. Exp. Theor. Phys. - 2018. - Vol. 127, Is. 2. - P.305-315. - ISSN 1063-7761, DOI 10.1134/S1063776118080216. - ISSN 1090-6509(eISSN)
Примечания : 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.
Предметные 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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