Персона: Гимальдинова, Маргарита Александровна
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Институт нанотехнологий в электронике, спинтронике и фотонике
Институт ИНТЭЛ занимается научной деятельностью и подготовкой специалистов в области исследования физических принципов, проектирования и разработки технологий создания компонентной базы электроники гражданского и специального назначения, а также построения современных приборов на её основе.
Наша основная цель – это создание и развитие научно-образовательного центра мирового уровня в области наноструктурных материалов и устройств электроники, спинтроники, фотоники, а также создание эффективной инновационной среды в области СВЧ-электронной и радиационно-стойкой компонентной базы, источников ТГц излучения, ионно-кластерных технологий материалов.
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Гимальдинова
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Маргарита Александровна
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16 results
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Теперь показываю 1 - 10 из 16
- ПубликацияТолько метаданныеHypercubane covalent crystals: Insight from density functional theory(2023) Maslov, M. M.; Kochaev, A. I.; Gimaldinova, M. A.; Grekova, A. A.; Katin, K. P.; Маслов, Михаил Михайлович; Гимальдинова, Маргарита Александровна; Катин, Константин Петрович
- ПубликацияТолько метаданныеКомпьютерное моделирование низкоразмерных высокоэнергетических соединений с напряженным углеродно-азотным каркасом(2018) Гимальдинова, М. А.; Гимальдинова, Маргарита Александровна; Маслов М.М.
- ПубликацияТолько метаданныеКомпьютерное моделирование электронных и энергетических характеристик ковалентных композитов на основе углеродсодержащих замкнутых каркасов, графена и родственных наноматериалов(2024) Гимальдинова, М. А.; Гимальдинова, Маргарита Александровна; Маслов Михаил Михайлович
- ПубликацияТолько метаданныеSilicon rebirth: Ab initio prediction of metallic sp3-hybridized silicon allotropes(2020) Katin, K. P.; Grishakov, K. S.; Gimaldinova, M. A.; Maslov, M. M.; Катин, Константин Петрович; Гришаков, Константин Сергеевич; Гимальдинова, Маргарита Александровна; Маслов, Михаил Михайлович© 2019 Elsevier B.V.We report the prediction of metallic quasione-dimensional sp3-hybridized silicon allotropes in the form of prismanes. Silicon prismanes or polysilaprismanes are the silicon nanotubes of a special type constructed from the dehydrogenated molecules of cyclosilanes (silicon rings). By means of density functional theory, the electronic, geometry, energy, and some mechanical properties of these tubes are investigated. Our results show that silicon polyprismanes are thermodynamically stable compounds, and the character of the energy spectrum, as well as the behavior of transmission function near the Fermi level, illustrate that they exhibit non-typical for the silicon systems metallic nature. Moreover, the metallic state of polysilaprismanes is resistant to the mechanical stresses applied along their main axis. Unusual properties predicted in the presented study discover new prospects of application of silicon nanostructures as the basic elements of future micro- and nanoelectronics, as well as in energy, metrology, medical, and information technologies.
- ПубликацияТолько метаданныеКомпьютерное моделирование высокоэнергетических соединений с напряженным углеродно-азотным каркасом, их замещенных производных и функциональных материалов на их основе(2020) Гимальдинова, М. А.; Гимальдинова, Маргарита Александровна; Маслов М.М.
- ПубликацияТолько метаданныеStability and energy characteristics of extended nitrogen nanotubes: Density functional theory study(2019) Grishakov, K. S.; Katin, K. P.; Gimaldinova, M. A.; Maslov, M. М.; Гришаков, Константин Сергеевич; Катин, Константин Петрович; Гимальдинова, Маргарита Александровна; Маслов, Михаил Михайлович© 2019, Institute for Metals Superplasticity Problems of Russian Academy of Sciences. All rights reserved.We apply the density functional theory with B3LYP exchange-correlation energy functional and the basis set 6-31G(d) to investigate structural, energetic, and electronic properties and stability of extended armchair and zigzag nitrogen nanotubes with a length of ≈ 3 nm. The capping effect, as well as the passivation of nanotubes’ ends by hydrogen atoms and hydroxyl groups on their stability, are studied. According to our calculations, pristine nitrogen nanotubes are unstable. Both capping and passivation of the nanotube ends provide thermodynamic stability only for (3, 0) and (4, 0) zigzag nitrogen nanotubes. Moreover, the calculated frequency spectra of considered systems confirm their dynamic stability. We stress the fact that some extended nitrogen nanotubes are found to be stable under ambient conditions, i. e., in the absence of external factors such as pressure, spatial confinement, etc. The calculated HOMO-LUMO gaps for these stable extended systems are of the order of 4 eV, so they can be assigned to the class of insulators. It is shown that nitrogen nanotubes are able to store a large amount of energy and can be used as a basis for new high-energy-density materials. We expect that the all-nitrogen tubes with the longer effective length of similar chiralities are also should be stable.
- ПубликацияОткрытый доступКомпьютерное моделирование электронных и энергетических характеристик ковалентных композитов на основе углеродсодержащих замкнутых каркасов, графена и родственных наноматериалов(НИЯУ МИФИ, 2024) Гимальдинова, М. А.; Гимальдинова, Маргарита Александровна; Маслов, М. М.
- ПубликацияТолько метаданныеAb initio modeling of dynamic stability of silicon prismanes(2020) Gimaldinova, M. A.; Kochaev, A. I.; Maslov, M. M.; Гимальдинова, Маргарита Александровна; Маслов, Михаил МихайловичWe present the results of a study on the dynamic stability of silabiprismanes by means of the density functional theory. Silabiprismanes present an elementary case of a particular type of silicon nanotubes with an extremely small cross-section, constructed from dehydrogenated molecules of cyclosilanes (silicon rings). Unlike higher polysilaprismanes, they are formed by only three silicon rings and described by the chemical formula (Si-n)(3) H-2n. In the presented study, we limited ourselves to the cases n = 5 divided by 7. We focused on a detailed review of the mechanisms of isomerization and decomposition. Configurations of the corresponding transition states were determined, and the kinetic parameters in the Arrhenius law (activation energy and frequency factor) were evaluated. Silabiprismanes are found to be much more stable compounds than their carbon analogous. Their lifetimes at room temperature achieve hundreds of seconds, but at 200 K, their stability increases significantly. Thus, their lifetimes are sufficiently high for the identifying and studying of silicon biprismanes, but not for their industrial applications. Therefore, unsubstituted silabiprismanes require lower temperatures of operation, and their applicability is restricted. Although the general pyrolysis path is the same for all considered cages, its features strongly and non-monotonically depend on n. It is confirmed that the hexagonal and heptagonal silabiprismanes are much more stable than the pentagonal one. We obtained the absence of a direct correlation between the thermodynamic and kinetic stabilities of the silicon cages under consideration.
- ПубликацияТолько метаданныеCovalently Bonded 1D Chains and 2D Networks From Si-Doped CL-20: Computational Study(2025) Gimaldinova, M. A.; Maslov, M. M.; Kaya, S.; Katin, K. P.; Гимальдинова, Маргарита Александровна; Маслов, Михаил Михайлович; Катин, Константин Петрович
- ПубликацияТолько метаданныеThe effect of doping on the electronic structure and optical properties of silicon biprismanes: DFT and TD-DFT studies(2020) Salem, M. A.; Gimaldinova, M. A.; Kochaev, A. I.; Maslov, M. M.; Гимальдинова, Маргарита Александровна; Маслов, Михаил МихайловичWe present the results of a study of three-layered silicon biprismanes doped with methyl radicals and fluorine atoms by means of the density functional theory. Pentagonal, hexagonal, heptagonal, and octagonal doped systems were simulated in this study. We found that larger biprismanes demonstrate weaker interaction with dopants because they are less strained, and their surfaces are "flatter". The weakening of interaction manifests itself by elongation of bond lengths between the silicon cage and the attached radicals. However, the energy gain/loss due to the reaction of substitutional doping is practically independent of the size of the system. The calculated partial Mulliken charges of fluorine atoms are about -0.3 of elementary charges. The corresponding value for methyl radicals is approximately three times smaller. HOMO-LUMO gaps of doped biprismanes demonstrate oscillations with increasing biprismane diameter with a general downward trend. The value of the gaps of the doped biprismanes is in the range from 2 to 3 eV and slightly differs from the gaps of the pristine biprismanes. The optical properties and excited states of doped biprismanes were calculated using the time-dependent density functional theory. Ultra-violet and visible spectra were determined for all considered systems. The absorption frequencies slightly depend on the radical type and the size of the system. However, the presence of radicals results in significant changes in the relative adsorption intensities of biprismanes with different shapes. We found that doping with methyl radicals and fluorine provided prevalent adsorption intensities of octagonal and hexagonal biprismanes, respectively. The observed effect can be used for optical detection of biprismanes with specific shapes or diameters in their mixture with other silicon structures.