Персона: Гришаков, Константин Сергеевич
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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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Константин Сергеевич
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- ПубликацияТолько метаданныеStone-Wales Bilayer Graphene: Structure, Stability, and Interlayer Heat Transfer(2021) Podlivaev, A. I.; Grishakov, K. S.; Katin, K. P.; Maslov, M. M.; Подливаев, Алексей Игоревич; Гришаков, Константин Сергеевич; Катин, Константин Петрович; Маслов, Михаил МихайловичThe structure, stability, and interlayer heat transfer of Stone-Wales bilayer graphene have been studied within a nonorthogonal tight binding model. The most stable configuration has been identified among several metastable isomers differing in the mutual arrangement of the layers. It has been established that the structure under consideration is characterized by a stronger interlayer interaction than bilayer graphene, but its stiffness in the vertical direction is 17% smaller. The heat transfer between two layers of Stone-Wales graphene, one of which is initially cooled to 0 K and the second is heated to 77-7000 K, has been studied by the molecular dynamics method. The strain dependence of the interlayer heat transfer of the bilayer structure under study has been determined. It has been shown that the intensity of interlayer heat transfer strongly depends on the temperature and strain. Features of the interlayer interaction in Stone-Wales bilayer graphene that are atypical of usual bilayer graphene have been revealed and explained.
- ПубликацияОткрытый доступMolecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation(2020) Katin, K. P.; Grishakov, K. S.; Podlivaev, A. I.; Maslov, M. M.; Катин, Константин Петрович; Гришаков, Константин Сергеевич; Подливаев, Алексей Игоревич; Маслов, Михаил МихайловичCopyright © 2020 American Chemical Society.We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale simulations (more than 1 s), unavailable for conventional molecular dynamics. No preliminary information about the system's potential landscape is needed for the use of this technique. The optimal interatomic potential modification is automatically derived from the previous simulation steps. The average time between adjusted potential energy fluctuations provides an accurate evaluation of physical time during the hyperdynamics simulation. The main application of the presented hyperdynamics method is the study of thermal-induced defects arising in the middle-sized or relatively large atomic systems at low temperatures. To validate the presented method, we apply it to the C60 cage and its derivative C60NH2. Hyperdynamics leads to the same results as a conventional molecular dynamics, but the former possesses much higher performance and accuracy due to the wider temperature region. The coefficient of acceleration achieves 107 and more.
- 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 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 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 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 доступRelative stabilities of various fully functionalized graphene polymorphs under mechanical strain and electric field(2019) Prudkovskiy, V. S.; Grishakov, K. S.; Katin, K. P.; Maslov, M. M.; Гришаков, Константин Сергеевич; Катин, Константин Петрович; Маслов, Михаил Михайлович© 2018 Elsevier B.V. We present a density functional study of various polymorphs of graphene fully functionalized with hydrogen, chlorine, fluorine, and hydroxyl groups. We consider the influence of the constant electric field, sheet stretching and compression-induced ripples on relative stabilities of different polymorphs. We found that the effect of the electric field was negligible for all systems. Under mechanical distortions, chlorographene polymorphs decompose, whereas the graphanes, fluorinated and hydroxylated graphenes conserve their identities. Stretching results in moderate decreasing of the energy difference between the common chair-like polymorphs and other structures, but this is insufficient for obtaining the non-common polymorphs. Compression-induced ripples make non-common polymorphs of graphane as well as fluorinated and hydroxylated graphene as thermodynamically stable as the common ones. The ways of experimental observations of non-common polymorphs formed under compression are also discussed.
- ПубликацияТолько метаданныеInterlayer Heat Conductivity and Thermal Stability of Distorted Bilayer Graphene(2021) Podlivaev, A. I.; Grishakov, K. S.; Katin, K. P.; Maslov, M. M.; Подливаев, Алексей Игоревич; Гришаков, Константин Сергеевич; Катин, Константин Петрович; Маслов, Михаил Михайлович© 2021, Pleiades Publishing, Inc.The nonorthogonal tight-binding potential is augmented by long-range terms needed for a correct description of the interlayer interaction in bilayer graphene. The molecular dynamics method is used to study the heat transfer between two distorted graphene layers, one of which is initially cooled down to 0 K, and the second one is heated up to 77−7000 K. The characteristic time of the heat transfer depending on the initial temperature of the heated layer and the distortion of the layers is determined. It is demonstrated that both factors significantly affect the intensity of interlayer heat transfer. It is found that, during the characteristic time of temperature equalization, thermally induced defects of various types, including melting, separation of the layers, and tangential shear of the heated layer, can appear in the system. It is shown that the formation of thermally induced defects can result in more than an order of magnitude increase in the rate of interlayer heat transfer.
- ПубликацияОткрытый доступAb initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer(2021) Grishakov, K. S.; Katin, K. P.; Kochaev, A. I.; Kaya, S.; Gimaldinova, M. A.; Maslov, M. M.; Гришаков, Константин Сергеевич; Катин, Константин Петрович; Гимальдинова, Маргарита Александровна; Маслов, Михаил МихайловичWe studied the hydrogen adsorption on the surface of a covalently bonded bilayer borophene-graphene heterostructure decorated with Pt, Ni, Ag, and Cu atoms. Due to its structure, the borophene-graphene bilayer combines borophene activity with the mechanical stability of graphene. Based on the density functional theory calculations, we determined the energies and preferred adsorption sites of these metal atoms on the heterostructure's borophene surface. Since boron atoms in different positions can have different reactivities with respect to metal atoms, we considered seven possible adsorption positions. According to our calculations, all three metals adsorb in the top position above the boron atom and demonstrate catalytic activity. Among the metals considered, copper had the best characteristics. Copper-decorated heterostructure possesses a feasible near-zero overpotential for hydrogen evolution reaction. However, the borophene-graphene bilayer decorated with copper is unstable with respect to compression. Small deformations lead to irreversible structural changes in the system. Thus, compression cannot be used as an effective mechanism for additional potential reduction.
- ПубликацияТолько метаданныеComparison of traditional and fullerene-based adsorbents for extraction of 1,4-dioxane and 2-methyl-1,3-dioxolane from milk(2021) Kochaev, A. I.; Razavi, R.; Kaya, S.; Mogaddam, M. R. A.; Katin, K. P.; Grishakov, K. S.; Podlivaev, A. I.; Maslov, M. M.; Катин, Константин Петрович; Гришаков, Константин Сергеевич; Подливаев, Алексей Игоревич; Маслов, Михаил Михайлович© 2021, Institute for Metals Superplasticity Problems of Russian Academy of Sciences. All rights reserved.Using density functional methods, the results of the analysis of traditional adsorbents and adsorbents based on nanosized particles capable of trapping 1,4-dioxane and 2-methyl-1,3-dioxolane molecules in milk are presented. We considered the following interacting compounds: 1,4-dioxane — primary amine, 1,4-dioxane — secondary amine, 1,4-dioxane — fullerene C20, 1,4-dioxane—a fragment of the structure of activated carbon, 2-methyl-1,3-dioxolane—primary amine, 2-methyl-1,3-dioxolane— secondary amine, 2-methyl-1,3-dioxolane — fullerene C20, 2-methyl-1,3-dioxolane — a fragment of the structure of activated carbon. We determined the optimal configurations of the corresponding interacting structures, estimated their binding energies and chemical potentials. The highest binding energy was obtained for 1,4-dioxane adsorbed on C20 fullerene. At the same time, the energy gaps between the occupied HOMO and unoccupied LUMO molecular states were calculated, which makes it possible to characterize the reactivity and stability of molecules. Compounds of 1,4-dioxane and 2-methyl-1,3-dioxolane with amines have rather large gaps HOMO-LUMO. Using the concept of the electronic localization function, we found that a covalent bond is formed between 1,4-dioxane and C20 fullerene with a sufficiently high degree of electron localization in the bond region. In other cases, the value of the localization function indicates the absence of a chemical bond between the compounds. The proposed study gives recommendations on the adsorption of 1,4-dioxane and 2-methyl-1,3-dioxolane for further solid-phase microextraction, which will allow them to be found in milk by gas chromatography using a flame ionization detector.