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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Eremkin E. V., Krasnov P. O., Gerasimov V. S., Agren H., Polyutov S. P.
Заглавие : A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene
Колич.характеристики :13 с
Место публикации : J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст.044117. - ISSN 00219606 (ISSN), DOI 10.1063/5.0178247. - ISSN 10897690 (eISSN)
Примечания : Cited References: 61. - This study was funded by the Ministry of Science and High Education of Russian Federation, Project No. FSRZ-2023-0006. The calculations of CTPs in specific NP–graphene complexes were performed within the RSF Grant No. 23-12-20007 and the Krasnoyarsk Territorial Foundation for Support of Scientific and R & D Activities, Agreement No. 256. H. Ågren was supported by the Swedish Science Research Council on Contract No. 2022-03405
Аннотация: Metal nanoparticle (NP) complexes lying on a single-layer graphene surface are studied with a developed original hybrid quantum–classical theory using the Finite Element Method (FEM) that is computationally cheap. Our theory is based on the motivated assumption that the carrier charge density in the doped graphene does not vary significantly during the plasmon oscillations. Charge transfer plasmon (CTP) frequencies, eigenvectors, quality factors, energy loss in the NPs and in graphene, and the absorption power are aspects that are theoretically studied and numerically calculated. It is shown the CTP frequencies reside in the terahertz range and can be represented as a product of two factors: the Fermi level of graphene and the geometry of the NP complex. The energy losses in the NPs are predicted to be inversely dependent on the radius R of the nanoparticle, while the loss in graphene is proportional to R and the interparticle distance. The CTP quality factors are predicted to be in the range ~ 10 – 100. The absorption power under CTP excitation is proportional to the scalar product of the CTP dipole moment and the external electromagnetic field. The developed theory makes it possible to simulate different properties of CTPs 3–4 orders of magnitude faster compared to the original FEM or the finite-difference time domain method, providing possibilities for predicting the plasmonic properties of very large systems for different applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Lukyanenko A. V., Gerasimov V. S., Aleksandrovsky A. S.
Заглавие : Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers
Колич.характеристики :7 с
Место публикации : J. Chem. Phys. - 2024. - Vol. 160, Is. 8. - Ст.084110. - ISSN 00219606 (ISSN), DOI 10.1063/5.0183334. - ISSN 10897690 (eISSN)
Примечания : Cited References: 52. - This study was supported by the Russian Science Foundation, Agreement No. 23-12-20007, and the Government of the Krasnoyarsk Territory and the Krasnoyarsk Territorial Foundation for Support of Scientific and R&D Activities, Agreement No. 256
Аннотация: Golden nanoparticle dimers connected by conjugated molecular linkers 1,2-bis(2-pyridyl)ethylene are produced. The formation of stable dimers with 22 nm diameter nanoparticles is confirmed by transmission electron microphotography. The possibility of charge transfer through the linkers between the particles in the dimers is shown by the density functional theory calculations. In addition to localized plasmon resonance of solitary nanoparticles with a wavelength of 530 nm, the optical spectra exhibit a new intense absorption peak in the near-infrared range with a wavelength of ∼780 nm. The emergent absorption peak is attributed to the charge-transfer plasmon (CTP) mode; the spectra simulated within the CTP developed model agree with the experimental ones. This resonant absorption may be of interest to biomedical applications due to its position in the so-called transmission window of biological tissues. The in vitro heating of CTP dimer solution by a laser diode with a wavelength of 792 nm proved the efficiency of CTP dimers for achieving a temperature increase of ΔT = 6 °C, which is sufficient for hyperthermia treatment of malignant tumors. This indicates the possibility of using hyperthermia to treat malignant tumors using the material we synthesized.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Sosedkin, Oleg A., Eremkin, Egor V.
Заглавие : MD investigations of of heat flow throw interfaces in 1D systems
Место публикации : J. Sib. Fed. Univ. Math. Phys. - 2023. - Vol. 16, Is. 3. - P.385-396. - ISSN 19971397 (ISSN); Журн. СФУ. Матем. и физ. - ISSN 23136022 (eISSN)
Примечания : Cited References: 26
Аннотация: Molecular dynamic calculations (MD) of heterogeneous 1D periodical systems are presented. It is proposed the new technique of direct calculations of thermal conductivity, where there is only one thermostat in one piece of unit cell as well as another piece where artificial friction forces act on atoms. With the help of this scheme, calculations of 1D heterogeneous systems having regions with atoms of different atomic masses are presented. It is shown that the difference in atomic masses in adjacent regions of the systems leads to a significant temperature jump at interfaces between these regions. This temperature jump exists independently of the mass ratio on both sides of the interface.The reasons for these jumps are discussed. It is also shown that, by changing the alternation of regions with different masses of atoms, it is possible to reduce the total thermal conductivity of the system by several times. On the base of these results, we can hope that for three-dimensional structures also, the thermal conductivity can be significantly reduced.Представлены молекулярно-динамические расчеты (МД) гетерогенных одномерных периодических систем. Предлагается новая методика прямых расчетов теплопроводности, при которой в одном элементе элементарной ячейки находится только один термостат, а в другом элементе действуют силы искусственного трения на атомы. С помощью этой схемы представлены расчеты одномерных гетерогенных систем, имеющих области с атомами разной атомной массы. Показано, что различие атомных масс в соседних областях систем приводит к значительному скачку температуры на границах раздела между этими областями. Этот скачок температуры существует независимо от отношения масс по обе стороны от границы раздела. Обсуждаются причины этих скачков. Также показано, что, изменяя чередование областей с разной массой атомов, можно в несколько раз уменьшить общую теплопроводность системы. На основании этих результатов можно надеяться, что и для трехмерных структур теплопроводность может быть значительно снижена.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chibisov, Andrey N., Chibisova, Mary A., Prokhorenko, Anastasiia V., Obrazcov, Kirill V., Fedorov A. S., Yu, Yang-Xin
Заглавие : Possibilities of controlling the quantum states of hole qubits in an ultrathin germanium layer using a magnetic substrate: Results from ab initio calculations
Колич.характеристики :8 с
Место публикации : Nanomaterials. - 2023. - Vol. 13, Is. 23. - Ст.3070. - ISSN 20794991 (eISSN), DOI 10.3390/nano13233070
Примечания : Cited References: 36. - This work was supported by the Russian Science Foundation of the Russian Federation (project No. 22-23-01186). The authors would like to thank them for providing access to the HPC cluster at the Center for Shared Use of Scientific Equipment and the Center for Processing and Storage of Scientific Data of the Far Eastern Branch of the Russian Academy of Sciences and the Joint Supercomputer Center of the Russian Academy of Sciences (JSCC RAS)
Аннотация: Using density functional theory in the noncollinear approximation, the behavior of quantum states of hole qubits in a Ge/Co:ZnO system was studied in this work. A detailed analysis of the electronic structure and the distribution of total charge density and hole states was carried out. It was shown that in the presence of holes, the energetically more favorable quantum state is the state |0˃, in contrast to the state |1˃ when there is no hole in the system. The favorability of hole states was found to be dependent on the polarity of the applied electric field.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Теплинская А. С., Федоров, Александр Семенович
Заглавие : Теоретические исследования диэлектрической проницемости металлических нанопленок в широком диапазоне частот [Электронный ресурс]
Коллективы : "Решетневские чтения", международная научно-практическая конференция, Сибирский государственный университет науки и технологий им. акад. М. Ф. Решетнева, Информационные спутниковые системы им. М.Ф. Решетнева, ОАО, "Красноярский машиностроительный завод", ОАО, Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук"
Место публикации : Решетневские чтения: материалы XXVII Междунар. науч.-практич. конф., посв. памяти генер. констр. ракетно-космич. систем акад. М. Ф. Решетнева : в 2-х ч. - Красноярск, 2023. - Ч. 1, Секция: Наноматериалы, нанотехнологии и информационные системы в аэрокосмической отрасли. - С. 603-606
Вид и объем ресурса: Электрон. текстовые дан.
Примечания : Библиогр.: 5. - Загл. с титул. экрана
Материалы конференции,
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Высотин, Максим Александрович, Тарасов, Иван Анатольевич, Федоров, Александр Семенович, Варнаков, Сергей Николаевич, Овчинников, Сергей Геннадьевич
Заглавие : О возможных магнитных свойствах ультратонких пленок Mn2GaC на подложках Al2O3
Место публикации : Письма в ЖЭТФ. - 2022. - Т. 116, Вып. 5. - С. 318-323. - ISSN 0370-274X, DOI 10.31857/S1234567822170098
Примечания : Библиогр.: 22. - Исследования выполняются при финансовой поддержке Российского фонда фундаментальных исследований, Правительства Красноярского края, Красноярского краевого фонда науки в рамках научного проекта # 20-42-240012, Правительства РФ в рамках гранта по созданию лабораторий мирового уровня (соглашение # 075-15-2019-1886)
Аннотация: Рассматривается вопрос о возможности роста и магнитных свойствах тонких пленок MAX-фазы Mn2GaC на подложках Al2O3 различной ориентации. В рамках геометрического подхода спрогнозированы наиболее предпочтительные ориентационные соотношения и интерфейсные плоскости в системе Mn2GaC//Al2 O3, указывающие на возможность роста на подложках сапфира С-срез (0001), S-срез(01¯1¯1), N-срез (11¯2¯3), и R-срез (0¯11¯2). С помощью метода функционала электронной плотности рассчитаны возможные магнитные свойства сплошных ультратонких пленок Mn2GaC при условии сохранения однородных растяжений/сжатий решетки MAX-фазы,вызванных ростом на предсказанных подложках: определено влияние деформации решетки Mn2GaC на магнитное упорядочение и величины магнитных моментов, оценена возможность перехода из антиферромагнитного состояния в ферромагнитное под действием внешних магнитных полей. Показано, что рост ферромагнитной пленки MAX-фазы Mn2GaC наиболее вероятен на подложках Al2O3(0001), Al2O3(11¯2¯3) и Al2O3(0¯112¯).
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhukov V. V., Erohin S. V., Churkin V. D., Vnukova N. G., Antipina L. Y., Elesina V. I., Visotin M. A., Tomashevich Y. V., Popov M. Y., Churilov G. N., Sorokin P. B., Fedorov A. S.
Заглавие : Feature of the endohedral metallofullerene Y@C82 and Gd@C82 polymerization under high pressure
Место публикации : J. Phys. Chem. C. - 2022. - Vol. 126, Is. 40. - P.17366-17373. - ISSN 19327447 (ISSN), DOI 10.1021/acs.jpcc.2c05139
Примечания : Cited References: 35. - The authors gratefully acknowledge the financial support of the RFBR (project identifier: 18-29-19080). V.D.C. acknowledges the support of the RFBR (project identifier: 20-32-90038). M.Y.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results and Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.V.Z., S.V.E., and P.B.S. acknowledge the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the strategic academic leadership program “Priority 2030” (no. K6-2022-041). The calculations were performed at the supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and the Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in performing calculations
Аннотация: In the present work, the polymerization of endohedral metallofullerenes (EMFs) with gadolinium (Gd@C82) and yttrium atoms (Y@C82) at high pressures achieved using the shear diamond anvil cell technique is studied using both theoretical and experimental approaches. It is found that in contrast to pure fullerenes, EMF polymerization starts at lower pressures with similar behavior for both metals inside the fullerene cage. EMF polymerization occurs smoothly and finally leads to a significant increase in the number of interfullerene bonds at pressures higher than ∼20 GPa. Finally, a high bulk modulus of both EMF-polymerized materials is obtained using Raman spectra.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Erohin S. V., Churkin V. D., Vnukova N. G., Visotin M. A., Kovaleva E. A., Zhukov V. V., Antipina L. Yu., Tomashevich Ye. V., Mikhlin U. L., Popov M. Yu., Churilov G. N., Sorokin P. B., Fedorov A. S.
Заглавие : Insights into fullerene polymerization under the high pressure: The role of endohedral Sc dimer
Место публикации : Carbon. - 2022. - Vol. 189. - P.37-45. - ISSN 00086223 (ISSN), DOI 10.1016/j.carbon.2021.12.040
Примечания : Cited References: 39. - The authors gratefully acknowledge the financial support of RFBR (Project identifier:18-29-19080). The calculations were performed at supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in making calculations. M.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results as well as Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.D.C. acknowledges the support of RFBR (Project identifier:20-32-90038)
Аннотация: In this work, through the technology of producing endohedral metallofullerene in macroscopic quantities, the process of pressure polymerization of Sc2C2@C82 and their mechanical properties have been investigated in detail using a set of experimental and theoretical methods. The crucial role of endohedral atoms is demonstrated by comparison with pristine fullerenes. It is shown that the embedding of Sc2C2 complex inside a fullerene significantly facilitates the polymerization process which finally leads to the highly rigid material at high pressures.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Eremkin E. V., Krasnov P. O., Agren H., Polyutov S. P.
Заглавие : Charge-transfer plasmons of complex nanoparticle arrays connected by conductive molecular bridges
Место публикации : Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 32. - P.19531-19540. - ISSN 14639076 (ISSN), DOI 10.1039/d2cp01811j
Примечания : Cited References: 43. - The work is supported (ASF, EVE, POK, and SPP) by the Russian Science Foundation (project no. 18-13-00363)
Аннотация: Charge-transfer plasmons (CTP) in complexes of metal nanoparticles bridged by conductive molecular linkers are theoretically analysed using a statistic approach. The applied model takes into account the kinetic energy of carriers inside the linkers including its dissipation and the Coulomb energy of the charged nanoparticles. The plasmons are statistically investigated for systems containing a large number of complexes of bridged nanoparticles of realistic sizes generated using a simplified molecular dynamics algorithm, where the geometries of the complexes are dependent on the rate of connection of the linkers with the nanoparticles. As illustrated, the distribution of CTP frequencies in the generated nanoparticle complexes is very inhomogeneous. It has a narrow peak, corresponding to CTP plasmons in dimers, and two broad peaks, corresponding mainly to low and high-frequency oscillations in chains of connected nanoparticles. It is found that in general the plasmon frequencies depend inversely on the value of the complex dipole moment of the plasmon oscillation, where the assumption follows that low-frequency plasmons will be more efficiently excited in an external electromagnetic field. To calculate the CTP energy absorption in this field two model modifications are proposed: a system-external electromagnetic field interaction model and a simplified broadening plasmon peak model where the plasmons are calculated at first without damping and where the delta-shaped oscillation peaks are broadened then due to the damping. It is demonstrated that both modifications lead to a wide and almost monotonic absorption in the IR region for all generated systems containing a large number of bridged nanoparticles due to the presence of a large number of CTPs in this region.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Teplinskaia A. S.
Заглавие : Thermal properties of porous silicon nanomaterials
Место публикации : Materials. - 2022. - Vol. 15, Is. 23. - Ст.8678. - ISSN 19961944 (ISSN), DOI 10.3390/ma15238678
Примечания : Cited References: 50. - This study was funded by the Ministry of Science and High Education of Russian Federation, project no. FSRZ-2020-0008
Аннотация: The thermal properties, including the heat capacity, thermal conductivity, effusivity, diffusivity, and phonon density of states of silicon-based nanomaterials are analyzed using a molecular dynamics calculation. These quantities are calculated in more detail for bulk silicon, porous silicon, and a silicon aerocrystal (aerogel), including the passivation of the porous internal surfaces with hydrogen, hydroxide, and oxygen ions. It is found that the heat capacity of these materials increases monotonically by up to 30% with an increase in the area of the porous inner surface and upon its passivation with these ions. This phenomenon is explained by a shift of the phonon density of states of the materials under study to the low-frequency region. In addition, it is shown that the thermal conductivity of the investigated materials depends on the degree of their porosity and can be changed significantly upon the passivation of their inner surface with different ions. It is demonstrated that, in the various simulated types of porous silicon, the thermal conductivity changes by 1–2 orders of magnitude compared with the value for bulk silicon. At the same time, it is found that the nature of the passivation of the internal nanosilicon surfaces affects the thermal conductivity. For example, the passivation of the surfaces with hydrogen does not significantly change this parameter, whereas a passivation with oxygen ions reduces it by a factor of two on average, and passivation with hydroxyl ions increases the thermal conductivity by a factor of 2–3. Similar trends are observed for the thermal effusivities and diffusivities of all the types of nanoporous silicon under passivation, but, in that case, the changes are weaker (by a factor of 1.5–2). The ways of tuning the thermal properties of the new nanostructured materials are outlined, which is important for their application.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krasnov, Pavel, Ivanova, Victoria, Klyamer, Darya, Fedorov A. S., Basova, Tamara
Заглавие : Phthalocyanine-carbon nanotube hybrid materials: Mechanism of sensor response to ammonia from quantum-chemical point of view
Место публикации : Chemosensors. - 2022. - Vol. 10, Is. 11. - Ст.479. - ISSN 22279040 (eISSN), DOI 10.3390/chemosensors10110479
Примечания : Cited References: 64. - Studies of periodic hybrid materials were performed under the financial support of the Russian Science Foundation (grant 20-12-00175). Studies of the interaction parameters of ammonia molecules with phthalocyanines were carried out under the financial support of the Ministry of Science and Higher Education of the Russian Federation (N 121031700314-5)
Аннотация: Quantum chemical calculations of the geometric and electronic structure of periodic hybrid compounds representing carbon nanotubes (10,0) with zinc phthalocyanine molecules ZnPc-xpy (x = 0, 1, 2, 4) on their surface and their interaction with ammonia were carried out to explain the dependence of the sensor response of the hybrid materials to ammonia on the number of substituents in the ZnPc-xpy macrocycle and to clarify the nature of the interaction between ammonia and phthalocyanine molecules. It was found that the key feature of these materials, which determines their sensor response toward ammonia, is the presence of an impurity band in the band gap of a carbon nanotube, formed by the orbitals of macrocycle atoms. When ammonia adsorbs through the formation of hydrogen bonds with the side atoms of phthalocyanine, the energy of this impurity band decreases. As a consequence, the electron population of the conduction band and, accordingly, the electrical conductivity of the hybrid materials become lower. Moreover, with an increase in the number of oxypyrene substituents in ZnPc-xpy, the interaction energy of ammonia increases and, as a result, the decrease in the energy of the impurity band becomes higher. These facts may explain recent experimental measurements of the parameters of the sensor response of similar hybrid materials to ammonia, where, in particular, it was shown that the sensor response is reversible, and its value increases with an increase in the number of oxypyrene substituents in the phthalocyanine macrocycle.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vysotin M. A., Tarasov I. A., Fedorov A. S., Varnakov S. N., Ovchinnikov S. G.
Заглавие : On the possible magnetic properties of ultrathin Mn2GaC films on Al2O3 substrates
Место публикации : JETP Letters. - 2022. - Vol. 116, Is. 5. - P.323-328. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364022601488
Примечания : Cited References: 22. - This work was supported jointly by the Russian Foundation for Basic Research, Krasnoyarsk Territory Government, and Krasnoyarsk Regional Science Foundation (project no. 20-42-240012) and by the Ministry of Science and Higher Education of the Russian Federation (agreement no. 075-15-2019-1886, Project for Development of World-Class Laboratories)
Аннотация: The possibility of growth of thin Mn2GaC MAX phase films on Al2O3 substrates with various orientations and their magnetic properties have been studied. The most favorable orientation relationships and interface planes in the Mn2GaC//Al2O3 system, which indicate the possibility of growth on C-face (0001), S-face (011¯1¯), N‑face (112¯3¯), and R-face (01¯12¯) sapphire substrates, have been predicted within a geometric approach. Using the electron density functional method, the possible magnetic properties of continuous ultrathin Mn2GaC films have been calculated under the condition of conservation of uniform expansions/compressions of the MAX phase lattice, which are induced by growth on the predicted substrates. The effect of the deformation of the Mn2GaC lattice on magnetic ordering and magnetic moments has been determined, and the possibility of a transition from an antiferromagnetic to a ferromagnetic state under the action of external magnetic fields has been evaluated. It has been shown that the growth of the ferromagnetic film of the Mn2GaC MAX phase is the most probable on the Al2O3 (0001), Al2O3(112¯3¯), and Al2O3(01¯12¯) substrates.
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13.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Еремкин Е. В., Федоров, Александр Семенович
Заглавие : Создание и использование гибридной модели для расчета плазмонов с переносом заряда в комплесных системах
Коллективы : "Проспект Свободный", международная конференция студентов, аспирантов и молодых ученых, Сибирский федеральный университет
Место публикации : Проспект Свободный - 2022: материалы XVIII Международной конференции студентов, аспирантов и молодых ученых : Красноярск, 25-30 апр. 2022 г. - 2022. - С. 2635-2637. - ISBN 978-5-7638-4702-4
Примечания : Библиогр.: 3
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14.

Вид документа : Однотомное издание
Шифр издания : В35/В 93 рукописный текст
Автор(ы) : Высотин, Максим Александрович
Заглавие : Моделирование структуры и свойств соединений кремния с железом, марганцем и литием : специальность 1.3.8 "Физика конденсированного состояния" : диссертация на соискание ученой степени канд. физ.-мат. наук
Выходные данные : Красноярск, 2021
Колич.характеристики :124 с
Коллективы : Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук", Институт физики им. Л.В. Киренского Сибирского отделения РАН
Примечания : Библиогр. : 168
ГРНТИ : 29.19.22
ББК : В353.2-233я031
Экземпляры :ДС(1)
Свободны : ДС(1)
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Kovaleva E. A., Sokolov A. Е., Visotin M. A., Lin C. R., Ovchinnikov S. G.
Заглавие : Trimetallic magnetite-Ti-Au nanoparticle formation: A theoretical approach
Место публикации : Mater. Chem. Phys. - 2021. - Vol. 271. - Ст.124847. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2021.124847
Примечания : Cited References: 46. - The reported study was funded by Joint Research Project of Russian Foundation for Basic Research # 19-52-52002 and Ministry of Science and Technology, Taiwan MOST # 109-2112-M-153-003 and # 108-2923-M-153-001-MY3
Аннотация: Geometric, electronic and magnetic structure of planar slabs consisting of magnetite Fe3O4, titanium and gold layers are investigated by DFT-GGA calculations. It is assumed that these slabs can be used to simulate the upper layers of magnetite nanoparticles covered with an intermediate layer of titanium and a gold layer on the surface. Specific energies and spreading parameters (wettability) of the magnetite-gold, magnetite-titanium and titanium-gold interfaces are calculated. The specific energy and spreading parameter of the magnetite-gold interface is found to be negative, while these values of the magnetite-titanium (for thin Ti layer) and magnetite-titan-gold interfaces are significantly positive. This allows us to hope that the intermediate thin layer of titanium at the boundary between the surface of the magnetite nanoparticle and the gold layer stabilizes this three-layer structure and allows obtaining magnetite nanoparticles covered with continuous gold coating.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Gerasimov V. S., Polyutov S. P., Avramov P. A.
Заглавие : Charge transfer plasmons in the arrays of nanoparticles connected by conductive linkers
Место публикации : J. Chem. Phys. - 2021. - Vol. 154, Is. 8. - Ст.012009. - ISSN 00219606 (ISSN), DOI 10.1063/5.0040128
Примечания : Cited References: 41. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363
Аннотация: Charge transfer plasmons (CTPs) that occur in different topology and dimensionality arrays of metallic nanoparticles (NPs) linked by narrow molecular bridges are studied. The occurrence of CTPs in such arrays is related to the ballistic motion of electrons in thin linkers with the conductivity that is purely imaginary, in contrast to the case of conventional CTPs, where metallic NPs are linked by thick bridges with the real optical conductivity caused by carrier scattering. An original hybrid model for describing the CTPs with such linkers has been further developed. For different NP arrays, either a general analytical expression or a numerical solution has been obtained for the CTP frequencies. It has been shown that the CTP frequencies lie in the IR spectral range and depend on both the linker conductivity and the system geometry. It is found that the electron currents of plasmon oscillations correspond to minor charge displacements of only few electrons. It has been established that the interaction of the CTPs with an external electromagnetic field strongly depends on the symmetry of the electron currents in the linkers, which, in turn, are fully governed by the symmetry of the investigated system. The extended model and the analytical expressions for the CTPs frequencies have been compared with the conventional finite difference time domain simulations. It is argued that applications of this novel type of plasmon may have wide ramifications in the area of chemical sensing.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sokolov A. Е., Ivanova O. S., Fedorov A. S., Kovaleva E. A., Vysotin M. A., Lin, C-R, Ovchinnikov S. G.
Заглавие : Why the magnetite-gold core-shell nanoparticles are not quite good and how to improve them
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-52-52002]; Ministry of Science and Technology of TaiwanMinistry of Science and Technology, Taiwan [109-2112-M-153-003, 108-2923-M-153-001-MY3]
Место публикации : Phys. Solid State. - 2021. - Vol. 63, Is. 10. - P.1536-1540. - ISSN 1063-7834, DOI 10.1134/S1063783421090365. - ISSN 1090-6460(eISSN)
Примечания : Cited References: 35. - This study was supported by the Russian Foundation for Basic Research, project no. 19-52-52002, and the Ministry of Science and Technology of Taiwan, projects MOST nos. 109-2112-M-153-003 and 108-2923-M-153-001-MY3
Предметные рубрики: IRON-OXIDE NANOPARTICLES
TOTAL-ENERGY CALCULATIONS
STABILITY
DESIGN
Аннотация: The nature of the formation of a chemical bond at the magnetite-gold interface has been studied. The geometric structure and the electronic and magnetic properties of plane layers consisting of magnetite Fe3O4 and gold have been investigated using the DFT-GGA calculation. It has been found that the specific energy and the wetting parameter of the magnetite-gold interface are negative, which leads to the island growth of small Au particles on the Fe3O4 surface. The role of an intermediate thin titanium layer between magnetite and gold has been discussed. The specific energy and wetting parameter of the magnetite-titanium (for thin Ti layers) and magnetite-titanium-gold interfaces are positive. It has been suggested that an intermediate thin titanium layer at the interface between the magnetite nanoparticle surface and the gold layer will make it possible to obtain magnetite nanoparticles with a continuous gold coating.
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18.

Вид документа : Однотомное издание
Шифр издания :
Автор(ы) : Высотин, Максим Александрович
Заглавие : Моделирование структуры и свойств соединений кремния с железом, марганцем и литием : специальность 1.3.8 "Физика конденсированного состояния" : автореферат диссертации на соискание ученой степени канд. физ.-мат. наук
Выходные данные : Красноярск, 2021
Колич.характеристики :24 с
Коллективы : Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук", Институт физики им. Л.В. Киренского Сибирского отделения РАН, Национальный исследовательский технологический университет "МИСиС"
Примечания : Библиогр.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Соколов, Алексей Эдуардович, Иванова, Оксана Станиславовна, Федоров, Александр Семенович, Ковалева Е. А., Высотин, Максим Александрович, Lin C.-R., Овчинников, Сергей Геннадьевич
Заглавие : Почему наночастицы магнетит/золото со структурой ядро-оболочка недостаточно хороши и как их улучшить
Коллективы : "Нанофизика и наноэлектроника", международный симпозиум
Место публикации : Физ. тверд. тела. - 2021. - Т. 63, Вып. 9. - С. 1367-1371. - ISSN 0367-3294, DOI 10.21883/FTT.2021.09.51312.19H
Примечания : Библиогр.: 35. - Авторы благодарят совместный грант РФФИ 19-52-52002 и Министерства науки и технологий Тайваня MOST # 109-2112-M-153-003 и # 108-2923-M-153-001-MY3 за финансовую поддержку
Аннотация: Проведены исследования природы образования химической связи на границе раздела магнетит/золото. В рамках DFT-GGA-расчетов исследованы геометрическая структура, электронные и магнитные свойства плоских слоев, состоящих из магнетита Fe3O4 и золота. Установлено, что удельная энергия и параметр смачивания границы раздела магнетит-золото отрицательны, что и приводит к островковому росту небольших частиц Au на поверхности Fe3O4. Рассмотрена роль промежуточного тонкого слоя титана между магнетитом и золотом. Удельная энергия и параметр смачивания границ магнетит-титан (для тонких слоев Ti) и магнетит-титан-золото положительны. Высказано предположение, что промежуточный тонкий слой титана на границе между поверхностью наночастицы магнетита и слоем золота позволит получать наночастицы магнетита, покрытые сплошным золотым покрытием.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Krasnov, Pavel O., Visotin M. A., Tomilin F. N., Polyutov, Sergey P.
Заглавие : Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060]; Ministry of Science and High Education of the Russian Federation; FSRZ-2020-0008 (plasmonic properties)
Место публикации : Phys. Status Solidi B. - 2020. - Vol. 257, Is. 12. - Ст.2000249. - ISSN 0370-1972, DOI 10.1002/pssb.202000249. - ISSN 1521-3951(eISSN)
Примечания : Cited References: 53. - This study was supported by the Russian Science Foundation, project no. 16-13-00060 (thermoelectric properties), and by the Ministry of Science and High Education of the Russian Federation, project no. FSRZ-2020-0008 (plasmonic properties)
Предметные рубрики: POLYMERS
ARRAYS
RANGE
Аннотация: Thermoelectric and plasmonic properties of systems comprising small golden nanoparticles (NPs) linked by narrow conductive polymer bridges are studied using the original hybrid quantum-classical model. The bridges are considered here to be either conjugated polyacetylene, polypyrrole, or polythiophene chain molecules terminated by thiol groups. The parameters required for the model are obtained using density functional theory and density functional tight-binding simulations. Charge-transfer plasmons in the considered dumbbell structures are found to possess frequency in the infrared region for all considered molecular linkers. The appearance of plasmon vibrations and the existence of charge flow through the conductive molecule, with manifestation of quantum properties, are confirmed using frequency-dependent polarizability calculations implemented in the coupled perturbed Kohn-Sham method. To study the thermoelectric properties of the 1D periodical systems, a universal equation for the Seebeck coefficient is derived. The phonon part of the thermal conductivity for the periodical -NP-S-C8H8- system is calculated by the classical molecular dynamics. The thermoelectric figure of meritZTis calculated by considering the electrical quantum conductivity of the systems in the ballistic regime. It is shown that forAu309nanoparticles connected by polyacetylene, polypyrrole, or polythiophene chains atT = 300 K, the ZTvalue is {0.08;0.45;0.40}, respectively.
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