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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- 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 метаданныеKinetic stability of nitrogen cubane inside the fullerene cage: Molecular dynamics study(2020) Gimaldinova, M. A.; Katin, K. P.; Grishakov, K. S.; Maslov, M. M.; Гимальдинова, Маргарита Александровна; Катин, Константин Петрович; Гришаков, Константин Сергеевич; Маслов, Михаил МихайловичUsing tight-binding molecular dynamics simulations, we study kinetic stability of the nitrogen cubane inside the fullerene carbon cage. The main identified mechanism of N-8 decomposition is the N-N bond breaking with the further rapid "splitting" into the N-2 molecules that can form the strong covalent bonds with the inner surface of the fullerene cage. It is found that the fullerene cage significantly increases the stability of the N-8 cube, but its lifetime at room temperature is insufficient to observe the endohedral complex N-8@C-60 without the use of extreme temperature conditions. It can be synthesized and investigated only at cryogenic temperatures.
- ПубликацияТолько метаданныеCarbon vs silicon polyprismanes: a comparative study of metallic sp(3)-hybridized allotropes(2020) Maslov, M. M.; Grishakov, K. S.; Gimaldinova, M. A.; Katin, K. P.; Маслов, Михаил Михайлович; Гришаков, Константин Сергеевич; Гимальдинова, Маргарита Александровна; Катин, Константин ПетровичPolyprismanes are the special type of single-walled nanotubes with an extremely small cross-section in the form of a regular polygon. In the presented study, we considered carbon and silicon polyprismanes that are constructed from carbon and silicon five-, six-, seven- and eight-membered rings, respectively. By means of density functional theory using the periodic boundary conditions, the geometry and electronic characteristics of these tubes were investigated. The results obtained indicate that, with an increase in the effective diameter, carbon polyprismanes undergo an abrupt change in electronic properties, which can be described as a transition from the dielectric to the metallic state. The character of the energy spectrum, as well as the behavior of transmission function near the Fermi level, illustrate that at some critical diameter they begin to exhibit non-typical for the sp(3)-carbon systems metallic nature. In such a case, it has been found from the partial density of electronic states calculation that the overlapping of bands near the Fermi level is mainly due to the 2p state of carbon atoms. Unlike carbon analogs, silicon polyprismanes are metals for any considered diameter. The metallic properties of the silicon polyprismanes arise due to the 3p states of the silicon atoms. Unexpected properties endowed by the prismane morphology discover new prospects of application of carbon and silicon nanostructures as the basic elements of future electronics.
- 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 метаданныеNitro Derivatives of Silaprismanes as High-Energy Compounds: Theoretical Study(2019) Kochaev, A. I.; Salem, M. A.; Gimaldinova, M. A.; Katin, K. P.; Ryzhuk, R. V.; Kargin, N. I.; Maslov, M. M.; Гимальдинова, Маргарита Александровна; Катин, Константин Петрович; Рыжук, Роман Валериевич; Каргин, Николай Иванович; Маслов, Михаил МихайловичWe present ab initio study of structures and properties of silaprismanes Si2nH2n and their nitro derivatives Si2nH2n-1NO2 (n = 3-10). We found that silaprismane Si10H9NO2 possesses the highest stability among all studied cages. Attached NO2 group results in weak decreasing of the HOMO-LUMO gap. The smaller prismanes bind with NO2 groups more strongly. The comparison between silaprismanes and carbon prismanes is also discussed.
- 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.
- 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 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 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.