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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Thomas S., V R., Maria H. J., Kiselev E. G., Nemtsev I. V.
Заглавие : Biodegradable microcarriers for herbicide delivery
Коллективы : "Biotechnology of new materials - environment - quality of life", International scientific conference, "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция, Сибирский федеральный университет
Место публикации : Биотехнология новых материалов - окружающая среда - качество жизни: материалы IV Международной научной конференция : Красноярск, 10–13 октября 2021 г. - Красноярск, 2021. - С. 156-159
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Volova T. G., Golubev A. I., Nemtsev I. V., Lukyanenko A. V., Dudaev A. E., Shishatskaya E. I.
Заглавие : Laser processing of polymer films fabricated from phas differing in their monomer composition
Коллективы : "Biotechnology of new materials - environment - quality of life", International scientific conference, "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция
Место публикации : Биотехнология новых материалов - окружающая среда - качество жизни: материалы IV Международной научной конференция : Красноярск, 10–13 октября 2021 г. - Красноярск, 2021. - С. 51-54
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Жила, Наталья Олеговна, Васильев, Александр Дмитриевич, Киселев, Евгений Геннадьевич
Заглавие : Свойства разрушаемых ПГА, синтезированных штаммом cupriavidus necator IBP-21 на различных C-субстратах
Коллективы : "Biotechnology of new materials - environment - quality of life", International scientific conference, "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция , Сибирский федеральный университет
Место публикации : IV Международная научная конференция "Биотехнология новых материалов - окружающая среда - качество жизни": материалы конф. - Красноярск, 2021. - С. 24-27
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Жила, Наталья Олеговна, Сапожникова К., Немцев, Иван Васильевич
Заглавие : Микроструктура и свойства пленок, полученных из ПГА, синтезированных новым штаммом C. necator IBH-21 на различных С-субстратах
Коллективы : "Biotechnology of new materials - environment - quality of life", International scientific conference, "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция, Сибирский федеральный университет
Место публикации : Биотехнология новых материалов - окружающая среда - качество жизни: материалы IV Международной научной конференции. - Красноярск, 2021. - С. 45-48
Примечания : Библиогр.: 5
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Volova T. G., Kiselev E. G., Dudaev A. E., Nemtsev I. V., Lukyanenko A. V., Sukovatyǐ A. G., Ryltseva G., Shishatskaya E. I.
Заглавие : Properties of films from degradable phas of different monomer compositions
Коллективы : "Biotechnology of new materials - environment - quality of life", International scientific conference, "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция, Сибирский федеральный университет
Место публикации : Биотехнология новых материалов - окружающая среда - качество жизни: материалы IV Международной научной конференция : Красноярск, 10–13 октября 2021 г. - Красноярск, 2021. - С. 40-44
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kazak N. V., Platunov M. S., Knyazev Yu. V., Molokeev M. S., Gorev M. V., Ovchinnikov S. G., Pchelkina Z. V., Gapontsev V. V., Streltsov S. V., Bartolome J., Arauzo A., Yumashev V. V., Gavrilkin S. Y., Wilhelm F., Rogalev A.
Заглавие : Spin state crossover in Co3BO5
Место публикации : Phys. Rev. B. - 2021. - Vol. 103, Is. 9. - Ст.094445. - ISSN 24699950 (ISSN), DOI 10.1103/PhysRevB.103.094445
Примечания : Cited References: 71. - We acknowledge many inspirational discussions on the topic of this paper with the late Natalia Ivanova and Leonard Bezmaternykh. The authors acknowledge A. Ney for allowing us to use the XANES spectrum of film. We are grateful to the Russian Foundation for Basic Research (Project No. 20-02-00559) and President Council on Grants (Project No. МК-2339.2020.2) for supporting this paper. This paper was carried out within the state assignment of the Russian Ministry of Science and High Education via program “Quantum”' (No. AAAA-A18-118020190095-4). We also acknowledge support by Russian Ministry of Education and Science via Contract No. 02.A03.21.0006. We acknowledge financial support from the Spanish Ministry of Economy, Industry and Competitiveness (MINECO, Grant No. MAT2017-83468-R) and from the regional Government of Aragon (E12-20R RASMIA project)
Аннотация: We have investigated the spin and oxidation states of Co in Co3BO5 using x-ray magnetic circular dichroism (XMCD) and dc magnetic susceptibility measurements. At low temperatures, XMCD experiments have been performed at the Co K-edge in Co3BO5 and Co2FeBO5 single crystals in the fully ferrimagnetically ordered phase. The Co (K-edge) XMCD signal is found to be related to the Co2+ magnetic sublattices in both compounds, providing strong experimental support for the low-spin (LS) Co3+ scenario. The paramagnetic susceptibility is highly anisotropic. An estimation of the effective magnetic moment in the temperature range 100–250 K correlates well with two Co2+ ions in the high-spin (HS) state and some orbital contribution, while Co3+ remains in the LS state. The crystal structure of the Co3BO5 single crystal has been solved in detail at the T range 296–703 K. The unit cell parameters and volume show anomalies at 500 and 700 K. The octahedral environment of the Co4 site strongly changes with heating. The generalized gradient approximation with Hubbard U correction calculations have revealed that, at low-temperatures, the system is insulating with a band gap of 1.4 eV, and the Co2+ ions are in the HS state, while Co3+ are in the LS state. At high temperatures (T 700 K), the charge ordering disappears, and the system becomes metallic with all Co ions in 3d7 electronic configuration and HS state.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shishatskaya, Ekaterina, Nemtsev I. V., Lukyanenko A. V., Vasiliev A. D., Kiselev, Evgeniy, Sukovatyi, Aleksey, Volova, Tatiana
Заглавие : Polymer Films of Poly-3-hydroxybutyrate Synthesized byCupriavidus necatorfrom Different Carbon Sources
Коллективы : RFBRRussian Foundation for Basic Research (RFBR); KKRF [19-43-240012]; Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [FSRZ-2020-0006]
Место публикации : J. Polym. Environ. - 2021. - Vol. 29. - P.837-850. - ISSN 1566-2543, DOI 10.1007/s10924-020-01924-3. - ISSN 1572-8919(eISSN)
Примечания : Cited References: 54. - The reported study was funded by RFBR and KKRF Grant No. 19-43-240012 "Biological and physical principles of production of new generation biomaterials". The work was carried out as part of the State Assignment of the Ministry of Education and Science of the Russian Federation No. FSRZ-2020-0006. The authors would like to express their special thanks to Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS" for providing equipment to ensure the accomplishment of this project
Предметные рубрики: CHEMOMECHANICAL PROPERTIES
RALSTONIA-EUTROPHA
SURFACE-ROUGHNESS
Аннотация: Films were prepared from 2% solutions of biodegradable poly-3-hydroxybutyrate [P(3HB)] and investigated. The polymer was synthesized by the Cupriavidus necator B-10646 bacterium cultivated using various carbon sources (glucose and glycerol of different degrees of purity, containing 0.3 to 17.93% impurities). Glycerol as the substrate influenced molecular-weight properties and crystallinity of the polymer without affecting its temperature characteristics. The P(3HB) specimens synthesized from glycerol had reduced Mw (300–400 kDa) and degree of crystallinity (50–55%) compared to the specimens synthesized from glucose (860 kDa and 76%, respectively). The low-crystallinity P(3HB) specimens, regardless of the degree of purity of glycerol, produced a beneficial effect on the properties of polymer films, which had a better developed folded surface and increased hydrophilicity. The values of the highest roughness (Ra) of the films synthesized from glycerol were 1.8 to 4.0 times lower and the water angles 1.4–1.6 times smaller compared to the films synthesized from glucose (71.75 nm and 87.4°, respectively). Those films performed better as cell scaffolds: the number of viable NIH fibroblasts was 1.7–1.9 times higher than on polystyrene (control) or films of P(3HB) synthesized from glucose.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zeyliger A. M., Muzalevskiy K. V., Zinchenko E. V., Ermolaeva O. S.
Заглавие : Field test of the surface soil moisture mapping using Sentinel-1 radar data
Место публикации : Sci. Total Environ. - 2022. - Vol. 807, Part 2. - Ст.151121. - ISSN 00489697 (ISSN), DOI 10.1016/j.scitotenv.2021.151121
Примечания : Cited References: 43. - The research was performed within the framework of the Russian Foundation for Basic Research project 19-29-05261 mk “Cartographic modelling of soil moisture reserves based on complex geophysical water content measurements for digital irrigated agriculture”
Аннотация: Soil surface moisture is one of the key parameters for describing the hydrological state and assessing the potential availability of water for irrigated plants. Because the radar backscattering coefficient is sensitive to soil moisture, the application of Sentinel-1 data may support soil surface moisture mapping at high spatial resolution by detecting spatial and temporal changes at the field scale for precision irrigation management. This mapping is required to control soil water erosion and preferential water flow to improve irrigation water efficiency and minimise negative impacts on surface and ground water bodies. Direct observations of soil surface moisture (5-cm thickness) were performed at an experimental plot in the study site of the All-Russian Scientific Research Institute of Irrigated Agriculture, near the village Vodnyy, Volgograd region. Soil surface moisture retrieval from Sentinel-1 was performed at the same location. A second set of soil surface moisture was calculated for the soil sampling sites using the permittivity model, based on the estimates of soil surface characteristics: a) reflectivity, obtained by the neural network method from Sentinel-1 observations; b) roughness, obtained from the geodata of the stereoscopic survey with unmanned aerial vehicle Phantom 4 Pro. The raster set of soil surface moisture geodata was obtained based on the reflectivity geodata raster set to solve the inverse problem using a permittivity model that considers the soil texture of the experimental plot. The determination coefficient (0.948) and standard deviation (2.04%) were obtained by comparing both sets of soil moisture point geodata taken from the same soil sampling sites. The values confirmed a satisfactory linear correlation between the directly measured and indirectly modelled sets. A comparison of the two sets of geodata indicated a satisfactory reproduction of the first set by the second set. As a result, the developed method can be considered as the scientific and methodological basis of the new technology of soil surface moisture monitoring by radar, which is one of the basic characteristics used in precision irrigation management.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kostyukov A. S., Ershov A. E., Bikbaev R. G., Gerasimov V. S., Rasskazov I. L., Karpov S. V., Polyutov S. P.
Заглавие : Substrate-mediated lattice Kerker effect in Al metasurfaces
Место публикации : J. Opt. Soc. Am. B. - 2021. - Vol. 38, Is. 9. - P.C78-C83. - ISSN 07403224 (ISSN), DOI 10.1364/JOSAB.427939
Примечания : Cited References: 62. - Funding. Russian Foundation for Basic Research, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science (20-42-240003); Ministry of Science and Higher Education of the Russian Federation (FSRZ-2020-0008)
Аннотация: Surface lattice resonances (SLRs) emerging in regular arrays of plasmonic nanoparticles (NPs) are known to be exceptionally sensitive to the homogeneity of the environment. It is considered necessary to have a homogeneous environment for engineering narrowband SLRs, while in a half-space environment, SLRs rapidly vanish as the contrast between the refractive indices of the substrate and superstrate increases. From this conventional wisdom, it is apparent that the delicate lattice Kerker effect emerging from SLRs and resonances on constituent NPs should be difficult to achieve in a non-homogeneous environment. Using a rigorous theoretical treatment with multipolar decomposition, we surprisingly find and explain a narrowband substrate-mediated lattice Kerker effect in two-dimensional arrays of Al nanocylinders in a half-space geometry. We propose to use this effect for sensing applications and demonstrate its broad tunability across the UV/Vis wavelength range.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Кистерский, Константин Александрович, Демиденко, Алексей Владимирович, Киселев, Евгений Геннадьевич, Барановский, Сергей Викторович, Васильев, Александр Дмитриевич, Суковатый, Алексей Григорьевич, Шишацкая, Екатерина Игоревна
Заглавие : Биополимер П(3ГБ-СО-3ГВ) для 3D-биопечати твердых тканей методом послойного наплавления материала
Коллективы : "Biotechnology of new materials - environment - quality of life", International scientific conference, "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция , Сибирский федеральный университет
Место публикации : IV Международная научная конференция "Биотехнология новых материалов - окружающая среда - качество жизни": материалы конф. - Красноярск, 2021. - С. 58-62
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11.

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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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Bukhanov E. R., Shikhov V. N., Lipshin A. G., Velichko V. V., Surin N. A.
Заглавие : Influence of growth environment on structural and optical characteristics of barley
Коллективы : International conference on photonics research
Место публикации : IV International conference on photonics research (Interphotonics 2022): book of abstracts/ International conference on photonics research (4 ; 2022 ; Apr. 22-28 ; Oludeniz, Turkey). - 2022. - Ст.Id-611. - P.13
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bukhanov E. R., Shikhov V. N., Velichko V. V., Lipshin A. G., Surin N. A.
Заглавие : Influence of growth environment on structural and optical characteristics of higher plants
Колич.характеристики :5 с
Коллективы : International Advances in Applied Physics and Materials Science Congress and Exhibition
Место публикации : AIP Conf. Proc. - 2024. - Vol. 2924: Proceedings of the 3rd International Advances in Applied Physics and Materials Science Congress & Exhibition, Is. 1. - Ст.040003. - ISSN 0094243X (ISSN), DOI 10.1063/5.0181655. - ISSN 15517616 (eISSN). - ISSN 978-073544852-0 (ISBN)
Примечания : Cited References: 26
Аннотация: Two barley samples were taken for the study – one grown in the field and the other in a special chamber under intensive light. Chloroplasts structure was obtained during electron microscopy process. The results showed that the maximum quantum yield of photosystem II in both samples was in the range of values typical for normal physiological state of plants. At the same time, electron transport speed comparison shows that electrons are transferred 1.7 times faster in the vegetation chamber compared to field environment. Such difference is confirmed by the results of microscopy performed with flag leaves tissue samples of barley grown under intensive light in a chamber and in the field. A grana structure significantly denser and better organized was observed in chloroplasts of barley grown in chamber. This study shows a clear connection between the environment, the ordering of thylakoid structures and fluorescent indicators of photosynthesis.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gao, Huabo, Molokeev M. S., Chen, Qi, Min, Xin, Ma, Bin
Заглавие : Novel AMoO4:Eu3+ (A = Ca and Ba) optical thermometer: Investigation of effect of local ionic coordination environment on optical performance and temperature measurement sensitivity
Место публикации : Ceram. Int. - 2023. - Vol. 49, Is. 16. - P.26803-26810. - ISSN 02728842 (ISSN), DOI 10.1016/j.ceramint.2023.05.217. - ISSN 18733956 (eISSN)
Примечания : Cited References: 52. - The work was supported by the program of Science and Technology International Cooperation Project of Qinghai province (No. 2022-HZ-807) and the National Natural Science Foundation of China (Grant No. 51802172), and was carried out within the framework of the Strategic Academic Leadership Program “Priority-2030′′ for the Siberian Federal University
Аннотация: A range of Eu3+-doped AMoO4 (A = Ca and Ba) phosphors were successfully synthetized, and their crystal structures, optical performance, and temperature measurement sensitivities were investigated in detail. Peak doping concentration of CaMoO4:Eu3+ phosphor was 0.18, while peak doping concentration of BaMoO4:Eu3+ phosphor may be greater than 0.18. Then, temperature-dependent photoluminescence emission spectra of representative CaMoO4:0.09Eu3+ and BaMoO4:0.03Eu3+ phosphors were recorded. CaMoO4:0.09Eu3+ phosphor exhibited abnormal thermal quenching, which was attributed to defects caused by heterovalent substitution of ions and increase in the temperature, and good thermal stability. Finally, the possibility of using both phosphors as optical thermometers was discussed, which exhibited good temperature sensitivity. However, CaMoO4:0.09Eu3+ phosphor exhibited two peak absolute (Sa, 1.28 %K−1 and 1.39 %K−1) and relative sensitivities (Sr, 1.21 %K−1 and 1.20 %K−1). In addition, variation trend of Sr value with temperature was considerably peculiar. Two optimum Sa and Sr values were attributed to abnormal thermal quenching of CaMoO4:0.09Eu3+ phosphor. Peak Sa and Sr values of BaMoO4:0.03Eu3+ phosphor was 12.39 %K−1 and 0.89 %K−1, respectively. In addition, Sa of AMoO4:Eu3+ phosphor was negatively related to Eu3+ central asymmetry, while peak Sr value was more inclined to appropriate ionic central asymmetry.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gao H., Molokeev M. S., Chen Q., Yang X., Wang X., Ma B.
Заглавие : Effect of ligand environment of rare-earth ions on temperature measurement performance of SrAO4:xEu3+ (A = Mo and W) phosphors
Место публикации : Ceram. Int. - 2022. - Vol. 48, Is. 24. - P.36835-36844. - ISSN 02728842 (ISSN), DOI 10.1016/j.ceramint.2022.08.247
Примечания : Cited References: 58. - This work was supported by the National Natural Science Foundation of China (Grant No. 51802172) and the Natural Science Foundation of Qinghai Province (Grant No. 2021-ZJ-713)
Аннотация: Molybdate and tungstate with scheelite-type structure are excellent self-luminescent materials, which can be used as ideal hosts for the doping of rare-earth ions. In this study, a series of Eu3+-activated SrAO4 (A = Mo and W) phosphors were successfully synthesized, and their crystal structures, photoluminescence properties, and temperature measurement performance were analyzed in detail. These phosphors were excited by UV light (291 nm and 247 nm, respectively), with clear energy transfer (ET) (MoO42−→Eu3+ or WO42−→Eu3+). According to fluorescence intensity ratio (FIR) and Judd–Ofelt (J–O) theory, compared to SrWO4:0.01Eu3+ phosphor, SrMoO4:0.01Eu3+ phosphor exhibited better thermal stability, with relatively low Sa value (maximum values were 5.082 %K−1 and 20.74 %K−1, respectively), and their Sr values were not significantly different (maximum values were 0.864 %K−1 and 0.83 %K−1, respectively). Sa value was negatively correlated to central asymmetry of Eu3+, but the optimal Sr value tended to be more suitable for central asymmetry of Eu3+. In addition, Eu3+ exhibited stronger central asymmetry as well as covalency of Eu–O bond in SrMoO4. Results reveal that SrMoO4:xEu3+ and SrWO4:xEu3+ can be used for luminescent thermometers.
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16.

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)
РИНЦ
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Krylova S. N., Krylov A. S., Senkovska I., Kaskel S., Slysareva E. A., Vtyurin A. N.
Заглавие : Low-wavenumber vibrational spectroscopy study of the metal-organic frameworks DUT-8
Коллективы : Royal Society of Chemistry, MOFs for energy and the environment Faraday Discussion
Место публикации : MOFs for energy and the environment: Faraday discussion. - 2021. - Ст.P27
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18.

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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19.

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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20.

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.
WOS,
Scopus,
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