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1.

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

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Wigneron J. -P., Chanzy A., Kerr Y. H., Shi J. -C., Mironov V. L., de Rosnay, Escorihuela M. -J., Cano A., Demontoux F., Grant J., Lawrence H., Mialon A., Saleh H.
Заглавие : Improved parameterisation of the soil emission in L-MEB
Коллективы : Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on
Место публикации : MicroRad: March 11-14, 2008, Firenze, Italy : proceedings. - 2008. - С. 123-128
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3.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Flerov I.N., Gorev M.V.
Заглавие : Oxyfluorides and fluorides - new solid refrigerants
Коллективы : "Inorganic fluorides for chemistry and environment, Optics and electronics", International Meeting
Место публикации : International Meeting "Inorganic fluorides for chemistry and environment, Optics and electronics". - 2010. - P.31
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4.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Lawrence H., Demontoux F., Wigneron J.-P., Mialon A., Tzong-Dar Wu., Mironov V. L., Liang Chen, Jianchen Shi, Kerr Y
Заглавие : L-Band Emission of Rough Surfaces: Comparison between Ex perimental Data and Different Modeling Approaches
Коллективы : Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on
Место публикации : 11th Specialist Meeting on Microwave Radiometry and Remote Sensing of the Environment, MicroRad 2010: Proceedings. - 2010. - С. 27–32
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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lamonova K.V., Zhitlukhina E.S., Babkin R.Y., Orel S.M., Pashkevich Y.G., Ovchinnikov S. G.
Заглавие : Intermediate-spin state of a 3D ion in the octahedral environment and generalization of the Tanabe - Sugano diagrams
Место публикации : The Journal of Physical Chemistry A (Dynamics, Kinetics, Environmental Chemistry, Spectroscopy, Structure, Theory): American Chemical Society, 2011. - Т. 115, № 46. - С. 13596-13604. - ISSN 1089-5639, DOI 10.1021/jp2071265. - ISSN 1520-5215(eissn)
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6.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Malakhovskii A. V., Gnatchenko S. L., Kachur I. S., Piryatinskaya V. G., Sukhachev A. L., Temerov V. L.
Заглавие : Influence of magnetic ordering on electronic structure of Tb3+ ion in TbFe3(BO3)(4) crystal
Разночтения заглавия :авие SCOPUS: Influence of magnetic ordering on electronic structure of Tb 3+ ion in TbFe 3(BO 3) 4 crystal
Место публикации : Eur. Phys. J. B: SPRINGER, 2011. - Vol. 80, Is. 1. - P1-10. - ISSN 1434-6028, DOI 10.1140/epjb/e2011-10806-x
Примечания : Cited References: 28. - The work was supported by the Russian Foundation for Basic Researches grant No. 09-02-00171-a, and by OFN RAS Program 2.3.3.1.
Ключевые слова (''Своб.индексиров.''): abrupt change--absorption lines--crystal-field splitting--equilibrium geometries--exchange fields--excited electronic state--external magnetic field--ion environment--local environments--magnetic ordering--magnetic ordering temperatures--magnetically ordered state--optical absorption spectrum--singlet state--structural phase transition--sub-lattices--temperature intervals--temperature variation--absorption--crystal orientation--electric excitation--electronic structure--ground state--ions--light absorption--magnetic fields--magnetic moments--excited states
Аннотация: Optical absorption spectra of trigonal crystal TbFe3(BO3)(4) have been studied in the region of F-7(6) - D-5(4) transition in Tb3+ ion depending on temperature (2-220 K) and on magnetic field (0-60 kOe). Splitting of the Tb3+ excited states, both under the influence of the external magnetic field and effective exchange field of the Fe-sublattice, have been determined. Land, factors of the excited states have been found. Stepwise splitting of one of the absorption lines has been discovered in the region of the Fe-sublattice magnetic ordering temperature. This is shown to be due to the abrupt change of equilibrium geometry of the local Tb3+ ion environment only in the excited state of the Tb3+ ion. In general, the magnetic ordering is accompanied by temperature variations of the Tb3+ local environment in the excited states. The crystal field splitting components have been identified. In particular, it has been shown that the ground state (in D (3) symmetry approximation) consists of two close singlet states of A (1) and A (2) type, which are split and magnetized by effective exchange field of the Fe-sublattice. Orientations of magnetic moments of the excited electronic states relative to that of the ground state have been experimentally determined in the magnetically ordered state of the crystal. A pronounced shift of one of absorption lines has been observed in the vicinity of the TbFe3(BO3)(4) structural phase transition. The temperature interval of coexistence of the phases is about 3 K.
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7.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Demontoux F., Mironov V. L., Lawrence H., Kosolapova L.G., Wigneron J.-P., Kerr Y.
Заглавие : Modeling of the L-band emission and scattering of soil layers with consideration of moisture and temperature gradients
Коллективы : Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on
Место публикации : MicroRad: Proceedings. - Munich, 2012. - С. 1-3. - ISBN 978-1-4673-1470-1, DOI 10.1109/MicroRad.2012.6185240
Аннотация: The studies were designed to ensure correct inclusion of profiles into our model. These promising results will be followed by a validation stage. To do that, we have experimental data sets. We have moisture measurements (with the presence of gradients) and emissivities from the site of SMOSREX (nearly no temperature gradients). On the other hand, we have measurements of high temperature gradients, moisture, emissivity and bi static scattering coefficients from a measurement site in Siberia [8].
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8.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Chimitova O. D., Gavrilova T. A., Molokeev M. S., Bazarov B. G., Bazarova Zh. G.
Заглавие : Synthesis, Morphology and Thermal Properties of α-Eu2(MoO4)3 Faceted Microcrystals
Коллективы : International Symposium on Nanoscience and Nanoengineering: Nanomaterials for Renewable Energy and Clean Environment (27-30 June 2014; Urumqi, China)
Место публикации : International Symposium on Nanoscience and Nanoengineering: Nanomaterials for Renewable Energy and Clean Enviroment. - 2014
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9.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lobach K. A., Ovchinnikov S. G., Ovchinnikova T. M.
Заглавие : Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3d ions in tetrahedral environment
Коллективы : program for supporting leading scientific schools [NSh-2886.2014.2], Presidium of the Russian Academy of Sciences [2.16]
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 1. - P.132-138. - ISSN 1063, DOI 10.1134/S1063776115010045. - ISSN 10906509(eISSN)
Примечания : Cited References:13. - This work was supported by the program for supporting leading scientific schools (project no. NSh-2886.2014.2) and by the Presidium of the Russian Academy of Sciences within program no. 2.16.
Аннотация: For Mott insulators with tetrahedral environment, the effective Hubbard parameter U eff is obtained as a function of pressure. This function is not universal. For crystals with d 5 configuration, the spin crossover suppresses electron correlations, while for d 4 configurations, the parameter U eff increases after a spin crossover. For d 2 and d 7 configurations, U eff increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ershov A. E., Gavrilyuk A. P., Karpov S. V., Semina P. N.
Заглавие : Effect of local environment in resonant domains of polydisperse plasmonic nanoparticle aggregates on optodynamic processes in pulsed laser fields
Коллективы : Russian Academy of Sciences [24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), 3-9-5]
Место публикации : Chin. Phys. B: IOP Publishing, 2015. - Vol. 24, Is. 4. - Ст.047804. - ISSN 1674, DOI 10.1088/1674-1056/24/4/047804. - ISSN 17414199(eISSN)
Примечания : Cited References:25. - Project supported by the Russian Academy of Sciences (Grant Nos. 24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), and 3-9-5).
Предметные рубрики: METAL NANOPARTICLES
GOLD NANOPARTICLES
OPTICAL-PROPERTIES
Ключевые слова (''Своб.индексиров.''): nanoparticle--surface plasmon--colloid aggregate--optodynamics
Аннотация: Interactions of pulsed laser radiation with resonance domains of multiparticle colloidal aggregates having an increasingly complex local environment are studied via an optodynamic model. The model is applied to the simplest configurations, such as single particles, dimers, and trimers consisting of mono- and polydisperse Ag nanoparticles. We analyze how the local environment and the associated local field enhancement by surrounding particles affect the optodynamic processes in domains, including their photomodification and optical properties.
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