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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vtyurin A. N., Krylov A. S., Goryainov S. V., Krylova S. N., Oreshonkov A. S., Voronov V. N.
Заглавие : A raman study of hydrostatic pressure induced phase transitions in Rb2KInF6 crystals
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 54, Is. 5. - P.934-936. - ISSN 1063-7834, DOI 10.1134/S1063783412050472
Примечания : Cited References: 16. - This study was supported by the Russian Foundation for Basic Research (project nos. 11-02-98002-r_sibir' and 09-02-00062), the Siberian Branch of the Russian Academy of Sciences (integration project no. 101), and the Council on Grants from the President of the Russian Federation (grant no. HSh-4645.2010.2).
Предметные рубрики: LATTICE-DYNAMICS
ELPASOLITES
SPECTRA
Аннотация: The Raman spectra of the elpasolite (Rb2KInF6) crystal have been studied in the pressure range from 0 to 5.3 GPa at a temperature of 295 K. A phase transition at a pressure of approximately 0.9 GPa has been found. An analysis of the variations in the spectral parameters has led to the conclusion that the phase transition to a distorted phase is accompanied by the doubling of the volume of the primitive cell of the initial cubic phase. Numerical calculations of the lattice dynamics in the Rb2KInF6 crystal have been performed. The numerical simulation has established that the phase transition at a pressure of 0.9 GPa is associated with condensation of the F (lg) mode. A probable high-pressure phase is the phase with space group C2/m.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Abdullaev S. S., Zaslavsky G. M.
Заглавие : Non-linear and stochastic dynamics of rays in regular transverse inhomogeneous-media
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz. - 1983. - Vol. 85, Is. 5. - P.1573-1584. - ISSN 0044-4510
Примечания : Cited References: 17
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Abdullaev S. S., Zaslavsky G. M.
Заглавие : Non-linear dynamics of rays in inhomogeneous-media
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz. - 1981. - Vol. 80, Is. 2. - P.524-536. - ISSN 0044-4510
Примечания : Cited References: 12
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : ALEKSEEV K. N., ALEKSEEVA N. V.
Заглавие : CHAOTIC DYNAMICS IN LIGHT IMPURITY CENTER INTERACTION
Разночтения заглавия :us: Chaotic dynamics in light-impurity center interaction
Место публикации : Phys. Lett. A: ELSEVIER SCIENCE BV, 1992. - Vol. 162, Is. 1. - P82-85. - ISSN 0375-9601, DOI 10.1016/0375-9601(92)90965-O
Примечания : Cited References: 26
Предметные рубрики: QUANTUM OPTICS
CRYSTALS
Аннотация: Interaction of an impurity center in crystal with light and crystal lattice vibrations is considered. Conditions of the transition to Hamiltonian chaos have been obtained for the case of strong and resonant electron-phonon coupling.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Alekseev K. N., Kusmartsev F. V.
Заглавие : Pendulum limit, chaos and phase-locking in the dynamics of ac-driven semiconductor superlattices
Место публикации : Phys. Lett. A: ELSEVIER SCIENCE BV, 2002. - Vol. 305, Is. 5. - P281-288. - ISSN 0375-9601, DOI 10.1016/S0375-9601(02)01420-2
Примечания : Cited References: 60
Предметные рубрики: STRANGE NONCHAOTIC ATTRACTORS
DC VOLTAGE GENERATION
JOSEPHSON-JUNCTIONS
GAAS/ALAS SUPERLATTICE
BLOCH OSCILLATIONS
TERAHERTZ RADIATION
ELECTRIC-FIELD
THZ RADIATION
FREQUENCY
TRANSPORT
Ключевые слова (''Своб.индексиров.''): semiconductor superlattice--pendulum--chaos--phase-locking--josephson junction--chaos--josephson junction--pendulum--phase-locking--semiconductor superlattice--analytic method--analytical parameters--article--dynamics--electric potential--semiconductor--temperature
Аннотация: We describe a limiting case when nonlinear dynamics of an ac-driven semiconductor superlattice in the miniband transport regime is governed by a periodically forced and damped pendulum equations. We find analytically the conditions for a transition to chaos. With increasing temperature the chaos disappears. We also discuss fractional do voltage states in a superlattice originating from phase-locked states of the pendulum. (C) 2002 Elsevier Science B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Alekseev K. N., Alekseeva N. V., Perina J.
Заглавие : Quantum-classical correspondence and nonclassical state generation in dissipative quantum optical systems
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2000. - Vol. 90, Is. 4. - P592-599. - ISSN 1063-7761, DOI 10.1134/1.559142
Примечания : Cited References: 32
Предметные рубрики: 2ND-HARMONIC GENERATION
STATISTICAL PROPERTIES
HARMONIC-GENERATION
SQUEEZED STATES
CHAOS
LIGHT
NONLINEARITIES
INSTABILITIES
DYNAMICS
ATOMS
Аннотация: We develop a semiclassical method to determine the nonlinear dynamics of dissipative quantum optical systems in the limit of large number of photons N; it is based on the 1/N-expansion and the quantum-classical correspondence. The method is used to tackle two problems: the study of the dynamics of nonclassical state generation in higher order anharmonic dissipative oscillators and the establishment of the difference between the quantum and classical dynamics of the second-harmonic generation in a self-pulsing regime. In addressing the first problem, we obtain an explicit time dependence of the squeezing and the Fano factor for an arbitrary degree of anharmonism in the short-time approximation. For the second problem, we analytically find a characteristic time scale at which the quantum dynamics differs insignificantly from the classical one. (C) 2000 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Alekseev K. N., Perina J.
Заглавие : The 1/N-expansion, quantum-classical correspondence and nonclassical states generation in dissipative higher-order anharmonic oscillators
Место публикации : Phys. Scr.: ROYAL SWEDISH ACAD SCIENCES, 2000. - Vol. 61, Is. 1. - P7-16. - ISSN 0281-1847, DOI 10.1238/Physica.Regular.061a00007
Примечания : Cited References: 38
Предметные рубрики: 2ND-HARMONIC GENERATION
HARMONIC-GENERATION
SQUEEZED STATES
CHAOS
LIGHT
MECHANICS
DYNAMICS
STATISTICS
SYSTEMS
OPTICS
Аннотация: We develop a method for the determination of the dynamics of dissipative quantum systems in the limit of large number of quanta N, based on the 1/N-expansion of Heidmann et al. [Opt. Commun. 54, 189 (1985)] and the quantum-classical correspondence. Using this method, we End analytically the dynamics of nonclassical states generation in the higher-order anharmonic dissipative oscillators for an arbitrary temperature of a reservoir. We show that the quantum correction to the classical motion increases with time quadratically up to some maximal value, which is dependent on the degree of nonlinearity and a damping constant, and then it decreases. Similarities and differences with the corresponding behavior of the quantum corrections to the classical motion in the Hamiltonian chaotic systems are discussed. We also compare our results obtained for some limiting cases with the results obtained by using other semiclassical tools and discuss the conditions for validity of our approach.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Alekseyev K. N., Berman G. P., Tsifrinovich V. I.
Заглавие : Chaotic dynamics in nuclear-magnetic-resonance
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz. - 1990. - Vol. 97, Is. 4. - P.1277-1287. - ISSN 0044-4510
Примечания : Cited References: 21
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lyashchenko S. A., Popov Z. I., Varnakov S. N., Popov E. A., Molokeev M. S., Yakovlev I. A., Kuzubov A. A., Ovchinnikov S. G., Shamirzaev T. S., Latyshev A. V., Saranin A. A.
Заглавие : Analysis of optical and magnetooptical spectra of Fe5Si3 and Fe3Si magnetic silicides using spectral magnetoellipsometry
Коллективы : Ministry of Education and Science of the Russian Federation [16.663.2014K, 14.604.21.0002 (RFMEFI60414X0002), 02.G25.31.0043], Russian Foundation for Basic Research [13-02-01265, 14-02-31309]
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 5. - P.886-893. - ISSN 1063, DOI 10.1134/S1063776115050155. - ISSN 10906509(eISSN)
Примечания : Cited References:31. - This study was financially supported by the Ministry of Education and Science of the Russian Federation (state assignment no. 16.663.2014K, agreement no. 14.604.21.0002 (RFMEFI60414X0002), and contract no. 02.G25.31.0043), the Program is Support of Leading Scientific Schools (project no. NSh-2886.2014.2), and the Russian Foundation for Basic Research (project nos. 13-02-01265 and 14-02-31309).
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
FILMS
ELLIPSOMETRY
Аннотация: The optical, magnetooptical, and magnetic properties of polycrystalline (Fe5Si3/SiO2/Si(100)) and epitaxial Fe3Si/Si(111) films are investigated by spectral magnetoellipsometry. The dispersion of the complex refractive index of Fe5Si3 is measured using multiangle spectral ellipsometry in the range of 250–1000 nm. The dispersion of complex Voigt magnetooptical parameters Q is determined for Fe5Si3 and Fe3Si in the range of 1.6–4.9 eV. The spectral dependence of magnetic circular dichroism for both silicides has revealed a series of resonance peaks. The energies of the detected peaks correspond to interband electron transitions for spin-polarized densities of electron states (DOS) calculated from first principles for bulk Fe5Si3 and Fe3Si crystals.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Andryushin N. D., Pavlovskiy M. S., Zinenko V. I.
Заглавие : Lattice dynamics in improper ferroelectric YGaO3
Место публикации : Ferroelectrics. - 2020. - Vol. 567, Is. 1: Special Issue in Honor of Professor Stanislav A. Grindev on the Occasion of His 83rd Birthday. - P.28-36. - ISSN 00150193 (ISSN), DOI 10.1080/00150193.2020.1791584
Примечания : Cited References: 19. - This study was supported by the Russian Foundation for Basic Research and Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund by project No. 18-02-00130
Аннотация: The structural phase transition P63/mmc → P63cm in hexagonal YGaO3 crystal is studied by first-principles methods. From lattice dynamics calculations it was obtained that the mechanism of transition into polar phase is similar to the one in isostructural YMnO3 crystal. As a result of calculations the improper ferroelectricity and electrical polarization were revealed in YGaO3.
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Andryushin N. D., Pavlovski M. S., Zinenko V. I.
Заглавие : Pressure induced ferroelectric phase transition in GdFe3(BO3)4
Коллективы : Joint Russia/CIS/Baltic/Japan Symposium on Ferroelectricity, Young scientists school on the spectroscopic, Физико-технический институт им. А.Ф. Иоффе РАН, Санкт-Петербургский политехнический университет им. Петра Великого
Место публикации : Joint 14th Rus./CIS/Baltic/Japan Symp. on Ferroelectricity (RCBJSF)/ Young sci. school on the spect. studies of critical dynamics at struct. phase trans.: Abstract book/ org. comm. A. N. Vtyurin ; progr. comm. I. N. Flerov. - 2018. - P.92. - ISBN 978-5-9651-1144-2
Примечания : Cited References:
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pankrats A. I., Zharkov S. M., Zeer G. M., Gudim I. A.
Заглавие : Antiferromagnetic resonance and magnetic anisotropy in PrxY1−xFe3(BO3)4 crystals in the region of the magnetic structure transformation “easy axis – easy plane”
Место публикации : J. Alloys Compd. - 2022. - Vol. 909. - Ст.164821. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2022.164821
Примечания : Cited References: 37. - The authors acknowledge the assistance of R. Mironov in some resonance measurements. The SEM and EDS 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
Аннотация: The spin dynamics, magnetic structures and magnetic anisotropy of single crystals PrxY1−xFe3(BO3)4 have been studied using antiferromagnetic resonance (AFMR) in a wide range of frequencies, magnetic fields, and temperatures. The frequency-field dependences of AFMR for the crystals with x = 0.25 and 0.45 are characteristic of antiferromagnets with the easy plane (EP) anisotropy. The crystals with x = 0.75 and 1.0 exhibit frequency-field dependences that are typical for antiferromagnets with the easy axis (EA) anisotropy. In these crystals, a significant decrease in the effective anisotropy fields of praseodymium upon the transition to the spin-flop state has been found. It is shown that this is the main reason for the large lability intervals, within which the regions of coexistence of the collinear and spin-flop states overlap. In the crystal with x = 0.67, the magnetic field applied along the trigonal axis of the crystal leads to the spin reorientation transition from the EA to the EP state. A magnetic phase diagram of the states on the plane "magnetic field - temperature" is built. In this crystal, the effective anisotropy field of praseodymium also decreases upon the transition to the field-induced EP state. Diamagnetic dilution of the praseodymium subsystem leads to the contribution of this subsystem to the total anisotropy field depending almost linearly on the praseodymium concentration.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Quantum Monte Carlo investigation of the magnetic properties of weakly interacting antiferromagnetic chains with an alternating exchange interaction with spin S=1/2
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2000. - Vol. 90, Is. 1. - P194-201. - ISSN 1063-7761, DOI 10.1134/1.559075
Примечания : Cited References: 35
Предметные рубрики: PEIERLS COMPOUND CUGEO3
MAGNON DISPERSION
BI2CUO4
EXCITATIONS
RESONANCE
SYSTEMS
SCATTERING
DYNAMICS
NEUTRON
PHASE
Аннотация: An approximation dependence of the spontaneous magnetic moment at a site, sigma/sigma(0) - 1 = 0.71(6)delta(2.5(2)), and the antiferromagnet-singlet state phase boundary, J(2)/J(1) = 0.52(3)delta, are determined by the quantum Monte Carlo method in the self-consistent sublattice molecular field approximation for weakly interacting (J(2)) antiferromagnetic chains with spin S = 1/2 and alternating exchange interaction (J(1) +/- delta). The Neel temperature and a number of critical temperatures which could be related with the filling energy of two singlets (Delta S-z = 0) and one triplet (Delta S-z= 1) spin bands, each of which is split by the sublattice field (h(x,y)not equal h(z)) into two subbands, are determined on the basis of the computed correlation radii of the two- and four-spin correlation function, the squared total spin (S-z)(2) with respect to the longitudinal components, the dimerization parameter, and the correlation functions between the nearest neighbors with respect to longitudinal and transverse spin components. On the basis of the Monte Carlo calculations, the critical temperatures and possible energy gaps at the band center are determined for the antiferromagnets CuWO4 and Bi2CuO4 and for the singlet compounds (VO)(2)P2O7 and CuGeO3 , agreeing satisfactorily with existing results, and new effects are also predicted. (C) 2000 MAIK "Nauka / Interperiodica".
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ponomarev A. V., Madronero J., Kolovsky A. R., Buchleitner A.
Заглавие : Atomic current across an optical lattice
Место публикации : Phys. Rev. Lett.: AMER PHYSICAL SOC, 2006. - Vol. 96, Is. 5. - Ст.50404. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.96.050404
Примечания : Cited References: 18
Ключевые слова (''Своб.индексиров.''): crystal lattices--electric conductance--fermions--switches--atomic current--microscopic dynamics--optical lattices--atomic physics
Аннотация: We devise a microscopic model for the emergence of a collision-induced, fermionic atomic current across a tilted optical lattice. Tuning the-experimentally controllable-parameters of the microscopic dynamics allows us to switch from Ohmic to negative differential conductance.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M., Rumyantsev V. G.
Заглавие : Manifestations of the higher moments of the orientation distribution function of molecules in the spectral properties of an impurity nematic
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2004. - Vol. 98, Is. 6. - P1146-1151. - ISSN 1063-7761, DOI 10.1134/1.1777627
Примечания : Cited References: 15
Предметные рубрики: LIQUID-CRYSTAL
SCATTERING
PHASES
MATRIX
ORDER
DYES
Ключевые слова (''Своб.индексиров.''): absorption--band structure--impurities--molecular dynamics--polarization--spectrum analysis--distribution function--local field parameters--splitting--temperature dependence--nematic liquid crystals
Аннотация: The polarized electronic absorption spectra, orientation ordering, and the special local field features were studied for push-pull linear dye molecules with strong donor-acceptor electronic conjugation of terminal fragments in the matrix of a nematic liquid crystal. The temperature-induced inversion of the sign of the splitting of polarized impurity absorption bands was observed. This effect was shown to be caused by the statistical character of orientation ordering of impurity molecules and manifestation of the higher moments of the orientation distribution function. The dependence of local field parameters (Lorentz tensor components) of impurity molecules on their orientation ordering was established. This dependence was used to reproduce the temperature dependence of the orientation order parameter of the matrix. (C) 2004 MAIK "Nauka / Interperiodica".
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M.
Заглавие : Orientation ordering and critical behavior of discoid nematics
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz.: MEZHDUNARODNAYA KNIGA, 1996. - Vol. 110, Is. 5. - P1820-1840. - ISSN 0044-4510
Примечания : Cited References: 55
Предметные рубрики: LIQUID-CRYSTALS
PHASE-TRANSITION
ISOTROPIC-PHASE
LOCAL FIELD
SMECTIC-A
MOLECULES
SUSCEPTIBILITY
CONFORMATION
PARAMETER
DYNAMICS
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Varganov S. A., Ovchinnikov S. G.
Заглавие : Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements
Разночтения заглавия :us: Atomic-core dynamics and the electronic structure of some endo-and exohedral complexes of fullerenes with light elements
Место публикации : Phys. Solid State. - 2000. - Vol. 42, Is. 11. - P.2168-2175. - ISSN 1063-7834, DOI 10.1134/1.1324059
Примечания : Cited References: 39
Предметные рубрики: M-AT-C-60 ENDOHEDRAL COMPLEXES
MOLECULAR-DYNAMICS
PHASE-TRANSITION
AB-INITIO
SOLID C60
C-60
IONS
Аннотация: The atomic and electronic structure of some endo-, exo-, and endo-exohedral complexes of the fullerene C-60 with various guest atoms and molecules (He-n, H-2, and Li-2) are investigated using semiempirical and nonempirical quantum-chemical methods. The atomic core dynamics is studied by the method of molecular dynamics. It is shown that guest atoms and molecules in fullerene polyhedra acquire an orbital angular momentum due to the correlated motion of nuclei above the low-energy barriers of the potential surface within the carbon polyhedron even at low temperatures (from 4 to 78 K). The emergence of orbital angular momenta of nuclei of guest atoms and molecules is attributed to a change in the contribution of the orbital angular momentum of electrons to the potential surface of the complexes. The motion of Li ions in a polyhedron leads to blurring of the top of the valence band and to the emergence of a charge polarization wave in the carbon polyhedron. (C) 2000 MAIK "Nauka/Interperiodica".
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Yakobson B. I., Scuseria G. E.
Заглавие : Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules
Разночтения заглавия :авие SCOPUS: Mechanisms of inelastic scattering of low-energy protons by C 6H6, C60, C6F12, and C60F48 molecules
Место публикации : Phys. Solid State: SPRINGER, 2006. - Vol. 48, Is. 1. - P177-184. - ISSN 1063-7834, DOI 10.1134/S106378340601032X
Примечания : Cited References: 23
Предметные рубрики: DYNAMICS SIMULATIONS
FULLERENES
COMPLEXES
BUCKMINSTERFULLERENE
HELIUM
ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.
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