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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31 results
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Теперь показываю 1 - 10 из 31
- 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.
- ПубликацияТолько метаданныеSuperconducting germanium hydride with A15 structure(2021) Degtyarenko, N. N.; Grishakov, K. S.; Дегтяренко, Николай Николаевич; Гришаков, Константин Сергеевич© 2021 Institute of Physics Publishing. All rights reserved.The possibility of the formation of A15 germanium hydride is investigated theoretically by the density functional method. It is shown that A15 germanium hydride Ge2H6 is stable in a certain pressure range of about 125 GPa. The results of calculations of the structural, phonon and electronic properties, energy characteristics of the normal phase are presented. The critical temperature of the superconducting transition is estimated.
- ПубликацияОткрытый доступOn the stability of the metastable phase of atomic hydrogen(2020) Degtyarenko, N. N.; Grishakov, K. S.; Дегтяренко, Николай Николаевич; Гришаков, Константин Сергеевич© Published under licence by IOP Publishing Ltd.The possibility of metastable hydrogen formation was studied in details using the density functional theory. It was shown that the I41/amd structure of atomic metallic hydrogen could be dynamically stable in the pressure range of 175-500 GPa. The results of calculations of structural, energy characteristics and phonon spectra of the normal phase are presented.
- 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 метаданныеThe effects of doping on the electronic characteristics and adsorption behavior of silicon polyprismanes(2020) Maslov, M.; Grishakov, K.; Katin, K.; Гришаков, Константин Сергеевич; Катин, Константин Петрович© 2020 by the authors.Quantum-chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped with boron and carbon retained their metallicity predicted earlier. It was shown that the doping of polyprismanes made them more thermodynamically stable. For the silicon prismanes doped with boron or carbon, hydrogen adsorption was found to be energetically favorable. In the case of boron-doped prismanes, adsorption on the boron impurity was much more advantageous than on the neighboring silicon nodes. For the carbon doping, the adsorption energy of polyprismane with a small diameter weakly depended on the position of the hydrogen atom near the impurity center. However, for the C-doped polyprismanes with a larger diameter, the hydrogen adsorption on the silicon atom belonging to the ring with impurity is more energetically favorable than the adsorption on the silicon atom fromthe adjacent ring.
- 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.
- ПубликацияТолько метаданныеEffect of a Nitrogen Doping and a Mechanical Stress on the Adsorption Capacity of Graphdiene(2019) Prudkovskii, V. S.; Dolinskii, I. Y.; Grishakov, K. S.; Гришаков, Константин Сергеевич© 2019, Pleiades Publishing, Ltd. Abstract: The quantum chemical simulation of adsorption of atomic hydrogen on pristine and nitrogen-doped graphdienes has been performed. The preferential sites, adsorption on which is most energetically beneficial, are indicated. The nitrogen presence is shown to substantially increase the adsorption capacity of the sheet. A capacity of the nitrogen-doped graphdiene to be reversibly stretched by 4% under action of external mechanical stress is demonstrated. A mechanical stretching is found to enable the control of the adsorption properties of pristine and also doped graphdienes.