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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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Improved parameterisation of the soil emission in L-MEB / J. -P. Wigneron, A. Chanzy [et al.] // MicroRad : March 11-14, 2008, Firenze, Italy : proceedings. - 2008. - С. 123-128

Доп.точки доступа:
Wigneron, J. -P.; Chanzy, A.; Kerr, Y. H.; Shi, J. -C.; Mironov, V. L.; Миронов, Валерий Леонидович; de, Rosnay; Escorihuela, M. -J.; Cano, A.; Demontoux, F.; Grant, J.; Lawrence, H.; Mialon, A.; Saleh, H.; Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on(10 ; 2010 ; март ; Firenze, Italy)
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Oxyfluorides and fluorides - new solid refrigerants [Text] / I. N. Flerov, M. V. Gorev // International Meeting "Inorganic fluorides for chemistry and environment, Optics and electronics". - 2010. - P. 31

Доп.точки доступа:
Flerov, I.N.; Gorev, M.V.; "Inorganic fluorides for chemistry and environment, Optics and electronics", International Meeting (2010 ; Apr. ; 14 ; Bordeaux, France)
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L-Band Emission of Rough Surfaces: Comparison between Ex perimental Data and Different Modeling Approaches / Lawrence, H.Demontoux, F. [et al.] // 11th Specialist Meeting on Microwave Radiometry and Remote Sensing of the Environment, MicroRad 2010 : Proceedings. - 2010. - P27–32

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Держатели документа:
Лаборатория радиофизики дистанционного зондирования Института физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Lawrence, H.; Demontoux, F.; Wigneron, J.-P.; Mialon, A.; Tzong-Dar, Wu.; Mironov, V. L.; Миронов, Валерий Леонидович; Liang, Chen; Jianchen, Shi; Kerr, Y; Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on(11 ; 2011 ; март ; 5-9 ; Rome)
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Intermediate-spin state of a 3D ion in the octahedral environment and generalization of the Tanabe - Sugano diagrams / K. V. Lamonova [et al.] // The Journal of Physical Chemistry A (Dynamics, Kinetics, Environmental Chemistry, Spectroscopy, Structure, Theory). - 2011. - Т. 115, № 46. - P13596-13604, DOI 10.1021/jp2071265 . - ISSN 1089-5639. - ISSN 1520-5215

РИНЦ
Держатели документа:
L. V. Kirensky Institute of Physics,Siberian Branch,Russian Academy of Sciences
O. O. Galkin Donetsk Institute for Physics and Engineering,National Academy of Sciences of Ukraine

Доп.точки доступа:
Lamonova, K.V.; Zhitlukhina, E.S.; Babkin, R.Y.; Orel, S.M.; Pashkevich, Y.G.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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Influence of magnetic ordering on electronic structure of Tb3+ ion in TbFe3(BO3)(4) crystal / A. V. Malakhovskii [et al.] // Eur. Phys. J. B. - 2011. - Vol. 80, Is. 1. - P. 1-10, DOI 10.1140/epjb/e2011-10806-x. - 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. . - ISSN 1434-6028

РУБ Physics, Condensed Matter

Кл.слова (ненормированные):
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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Держатели документа:
[Malakhovskii, A. V.
Sukhachev, A. L.
Temerov, V. L.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Gnatchenko, S. L.
Kachur, I. S.
Piryatinskaya, V. G.] Natl Acad Sci Ukraine, B Verkin Inst Low Temp Phys & Engn, UA-61103 Kharkov, Ukraine
ИФ СО РАН
L. V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
B. Verkin Institute for Low Temperature Physics and Engineering, National Academy of Sciences of Ukraine, Kharkov 61103, Ukraine

Доп.точки доступа:
Malakhovskii, A. V.; Малаховский, Александр Валентинович; Gnatchenko, S. L.; Kachur, I. S.; Piryatinskaya, V. G.; Sukhachev, A. L.; Сухачев, Александр Леонидович; Temerov, V. L.; Темеров, Владислав Леонидович
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Modeling of the L-band emission and scattering of soil layers with consideration of moisture and temperature gradients / F. Demontoux [и др.] // MicroRad : Proceedings. - Munich, 2012. - P1-3, DOI 10.1109/MicroRad.2012.6185240 . - ISBN 978-1-4673-1470-1
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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Доп.точки доступа:
Demontoux, F.; Mironov, V. L.; Миронов, Валерий Леонидович; Lawrence, H.; Kosolapova, L.G.; Косолапова, Людмила Георгиевна; Wigneron, J.-P.; Kerr, Y.; Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on(12 ; 2012 ; март ; 5-9 ; Rome)
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    Synthesis, Morphology and Thermal Properties of α-Eu2(MoO4)3 Faceted Microcrystals [Текст] / V. V . Atuchin [и др.] // International Symposium on Nanoscience and Nanoengineering: Nanomaterials for Renewable Energy and Clean Enviroment. - 2014
   Перевод заглавия: Синтез, морфология и термические свойства ограненных микрокристаллов α-Eu2(MoO4)3

Доп.точки доступа:
Atuchin, V. V.; Атучин, Виктор Валерьевич; Chimitova, O. D.; Чимитова О. Д.; Gavrilova, T. A.; Гаврилова Т. А.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bazarov, B. G.; Базаров Б. Г.; Bazarova, Zh. G.; Базарова Ж. Г.; International Symposium on Nanoscience and Nanoengineering: Nanomaterials for Renewable Energy and Clean Environment (27-30 June 2014 ; Urumqi, China)
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Lobach, K. A.
Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3d ions in tetrahedral environment / K. A. Lobach, S. G. Ovchinnikov, T. M. Ovchinnikova // J. Exp. Theor. Phys. - 2015. - Vol. 120, Is. 1. - P. 132-138, DOI 10.1134/S1063776115010045. - 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. . - ISSN 1063. - ISSN 1090-6509. -

РУБ Physics, Multidisciplinary

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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Публикация на русском языке Лобач К. А. Особенности переходов диэлектрик-металл под высоким давлением в кристаллах со спиновыми кроссоверами 3d-ионов в тетраэдрическом окружении [Текст] / К. А. Лобач, С. Г. Овчинников, Т. М. Овчинникова // Журн. эксперим. и теор. физ. : Наука, 2015. - Т. 147 Вып. 1. - С. 149-156

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Sukachev Inst Forest, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Ovchinnikova, T. M.; program for supporting leading scientific schools [NSh-2886.2014.2]; Presidium of the Russian Academy of Sciences [2.16]
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10.

Effect of local environment in resonant domains of polydisperse plasmonic nanoparticle aggregates on optodynamic processes in pulsed laser fields / A. E. Ershov [et al.] // Chin. Phys. B. - 2015. - Vol. 24, Is. 4. - Ст. 047804, DOI 10.1088/1674-1056/24/4/047804. - 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). . - ISSN 1674. - ISSN 1741-4199. -

РУБ Physics, Multidisciplinary
Рубрики:
METAL NANOPARTICLES
GOLD NANOPARTICLES
OPTICAL-PROPERTIES
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Computat Modeling, Krasnoyarsk 660036, Russia
Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Ershov, A. E.; Ершов, Александр Евгеньевич; Gavrilyuk, A. P.; Karpov, S. V.; Карпов, Сергей Васильевич; Semina, P. N.; Семина, Полина Николаевна; Russian Academy of Sciences [24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), 3-9-5]
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