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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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