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    Аверьянов, Евгений Михайлович.
    Плотность поляризуемости и ориентационный порядок молекул (мономеров) в одноосной молекулярной (полимерной) пленке / Е. М. Аверьянов // Жидк. крист. и их практич. использ. - 2024. - Т. 24, № 2. - С. 54-63 ; Liq. Cryst. Appl., DOI 10.18083/LCAppl.2024.2.54. - Библиогр.: 14 . - ISSN 1991-3966. - ISSN 2499-9644
   Перевод заглавия: Polarizability density and orientation order of molecules (monomers) in uniaxial molecular (polymer) film
Кл.слова (ненормированные):
молекулярные пленки -- полимерные пленки -- сопряженные полимеры -- F8BT -- ориентационный порядок -- плотность поляризуемости -- спектральные инварианты -- molecular films -- polymer films -- conjugated polymers -- F8BT -- orientation order -- polarizability density -- spectral invariants
Аннотация: Для адекватных представлений о природе спектральных и оптических свойств одноосных молекулярных (полимерных) пленок необходимы данные об энергетической структуре молекул (мономерных звеньев полимерной цепи – мономеров) и дальнем ориентационном порядке дипольных моментов mq электронных/колебательных переходов. Этот порядок характеризуется параметрами порядка Uq моментов mq относительно оптической оси n пленки. До сих пор опосредованными источниками таких данных служили компоненты nj(ω), kj(ω) показателей преломления Nj(ω) = nj(ω) – ikj(ω) или компоненты ε(1,2)j(ω) диэлектрических проницаемостей εj(ω) = ε1j(ω) – iε2j(ω) пленки для поляризаций световой волны вдоль (j = ||) и нормально (j = ⊥) оси n. Непосредственная информация об энергетической структуре молекул (мономеров) и параметрах Uq содержится в компонентах γ(1,2)j(ω) средних по ансамблю поляризуемостей γj(ω) = γ1j(ω) – iγ2j(ω) молекул (мономеров). В настоящей работе для получения этой информации используются компоненты P(1,2)j(ω) плотностей поляризуемости Pj(ω) = [εj(ω) – 1]/fj(ω) = 4pNγj(ω) = P1j(ω) – iP2j(ω). Здесь fj(ω) = 1 + Lj[εj(ω) – 1] – компоненты тензора локального поля световой волны в пленке; компоненты тензора Лорентца Lj определяются с использованием зависимостей nj(ω) в области прозрачности пленки; N – число молекул (мономеров) в единице объема пленки. Развиты методы определения параметров Uq для молекулярных переходов с использованием зависимостей P(1,2)j(ω) в пределах изолированных полос поглощения, отвечающих данным переходам. Эти методы подтверждены для одноосных пленок сопряженного полимера F8BT с преимущественной ориентацией макромолекул в плоскости пленки XY, оптической осью n||Z и известными зависимостями nj(ω), kj(ω) в областях прозрачности и низкочастотного электронного поглощения. Установлены спектрально-инвариантные соотношения, связывающие функции P(1,2)j(ω) и ε(1,2)j(ω).
In order to gain an adequate understanding about the nature of spectral and optical properties of uniaxial molecular (polymer) films, the data about the energy structure of molecules (monomers) and the long-range orientation order of dipole moments mq of electronic/vibrational transitions are needed. This order is characterized by the order parameters Uq of moments mq with respect to the optical axis n of the film. Until now, components nj(ω), kj(ω) of refractive indices Nj(ω) = nj(ω) – ikj(ω) or components ε(1,2)j(ω) of dielectric constants εj(ω) = ε1j(ω) – iε2j(ω) of the film for the light-wave polarizations along (j = ||) and across (j = ⊥) the axis n had been used as indirect sources of such data. The direct information about the energy structure of molecules (monomers) and parameters Uq is contained in the components γ(1,2)j(ω) of ensemble-averaged polarizabilities γj(ω) = γ1j(ω) – iγ2j(ω) of molecules (monomers). In this work, components P(1,2)j(ω) of polarizabilities densities Pj(ω) = [εj(ω) – 1]/fj(ω) = 4pNγj(ω) = P1j(ω) – iP2j(ω) are used for receiving such information. Here, fj(ω) = 1 + Lj[εj(ω) – 1] are the local-field tensor components for the light wave in the film; the Lorentz-tensor components Lj are obtained using the dependences nj(ω) in the transparency region of the film; N is the number of molecules (monomers) per unit volume of the film. Methods for determining parameters Uq for molecular transitions were developed using the dependences P(1,2)j(ω) within the isolated absorption bands corresponding to the transitions. The methods were confirmed for the uniaxial films of the conjugated polymer F8BT with the preferred orientation of macromolecules in the film plane XY with the optical axis n||Z and the known dependences nj(ω), kj(ω) in the transparency and low-frequency electronic absorption ranges. The spectral-invariant correlations connecting functions P(1,2)j(ω) and ε(1,2)j(ω) were established.

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Держатели документа:
Институт физики им. Л. В. Киренского Сибирского отделения РАН, обособленное подразделение ФИЦ КНЦ СО РАН, Красноярск, Россия

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Aver'yanov, E. M.

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    Effects of endohedral Gd-containing fullerenols with a different number of oxygen substituents on bacterial bioluminescence / E. A. Stepin, E. S. Sushko, N. G. Vnukova [et al.] // Int. J. Mol. Sci. - 2024. - Vol. 25, Is. 2. - Ст. 708, DOI 10.3390/ijms25020708. - Cited References: 102. - This research was funded by the State Assignment of the Ministry of Science and Higher Education of the Russian Federation, project No. 0287-2021-0020, and partly supported by the Russian Science Foundation No. 23-26-10018, Krasnoyarsk Regional Science Foundation . - ISSN 1661-6596. - ISSN 1422-0067
   Перевод заглавия: Влияние эндоэдральных Gd-содержащих фуллеренолов с различным числом кислородных заместителей на биолюминесценцию бактерий
Кл.слова (ненормированные):
endohedral fullerenol -- gadolinium -- bioluminescence -- bacterial bioassay -- toxicity -- enzymatic bioassay -- reactive oxygen species -- density functional tight binding method -- fourier-transform infrared spectroscopy
Аннотация: Gadolinium (Gd)-containing fullerenols are perspective agents for magnetic resonance imaging and cancer research. They combine the unique paramagnetic properties of Gd with solubility in water, low toxicity and antiradical activity of fullerenols. We compared the bioeffects of two Gd-containing fullerenols with a different number of oxygen groups—20 and 42: Gd@C82O20H14 and Gd@C82O42H32. The bioluminescent bacteria-based assay was applied to monitor the toxicity of fullerenols, bioluminescence was applied as a signal physiological parameter, and bacterial enzyme-based assay was used to evaluate the fullerenol effects on enzymatic intracellular processes. Chemiluminescence luminol assay was applied to monitor the content of reactive oxygen species (ROS) in bacterial and enzymatic media. It was shown that Gd@C82O42H32 and Gd@C82O20H14 inhibited bacterial bioluminescence at >10?1 and >10?2 gL?1, respectively, revealing a lower toxicity of Gd@C82O42H32. Low-concentration (10?3–10?1 gL?1) bacterial bioluminescence activation by Gd@C82O42H32 was observed, while this activation was not found under exposure to Gd@C82O20H14. Additional carboxyl groups in the structure of Gd@C82O42H32 were determined by infrared spectroscopy and confirmed by quantum chemical calculations. The groups were supposed to endow Gd@C82O42H32 with higher penetration ability through the cellular membrane, activation ability, lower toxicity, balancing of the ROS content in the bacterial suspensions, and lower aggregation in aqueous media.

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Держатели документа:
Biophysics Department, School of Fundamental Biology and Biotechnology, Siberian Federal University, 660041 Krasnoyarsk, Russia
Institute of Biophysics SB RAS, FRC KSC SB RAS, 660036 Krasnoyarsk, Russia
Institute of Physics SB RAS, FRC KSC SB RAS, 660036 Krasnoyarsk, Russia
Department of Solid State Physics and Nanotechnology, School of Engineering Physics and Radioelectronics, Siberian Federal University, 660074 Krasnoyarsk, Russia
Department of Physical and Inorganic Chemistry, School of Non-Ferrous Metals and Materials Science, Siberian Federal University, 660025 Krasnoyarsk, Russia
Laboratory for Digital Controlled Drugs and Theranostics, FRC KSC SB RAS, 660036 Krasnoyarsk, Russia

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Stepin, E. A.; Sushko, E. S.; Сушко, Екатерина Сергеевна; Vnukova, N. G.; Внукова, Наталья Григорьевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Rogova, A. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kudryasheva, N. S.
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Unraveling dynamic Jahn-Teller effect and magnetism in FeTiF6×6H2O single crystal / M. S. Platunov, N. A. Fedorova, Yu. V. Pyastolova [et al.] // J. Alloys Compd. - 2024. - Vol. 999. - Ст. 175104, DOI 10.1016/j.jallcom.2024.175104. - Cited References: 51. - The authors thank the Joint Supercomputer Center (JSCC) of the Russian Academy of Sciences. The authors would like to express their sincere gratitude to the ID12 beamline staff their exceptional dedication and professionalism in performing the synchrotron experiment during the challenging circumstances of the COVID-pandemic. We are particularly grateful to the postdocs, scientists, and technicians who took part in the experiment, ensuring its successful completion. We also gratefully acknowledge the provision of beamtime (Proposal HC-4375) by the European Synchrotron Radiation Facility (ESRF). The access to this world-class facility was instrumental in obtaining the high-quality data that formed the basis of our research. We are deeply appreciative of the contributions of all involved, and we extend our heartfelt thanks to each and every one of them . - ISSN 0925-8388. - ISSN 1873-4669
Кл.слова (ненормированные):
Dynamic Jahn-Teller effect -- Density functional theory -- B3LYP -- Magnetic and electronic properties -- Mossbauer spectroscopy -- XMCD -- XANES
Аннотация: Hydrated iron fluoridotitanate (FeTiF6 × 6 H2O) single crystals are fascinating magnetic materials with unique properties. To understand the underlying mechanisms, this study combines X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) techniques, complemented by density functional theory (DFT) calculations. Polarization-dependent X-ray absorption spectroscopy, encompassing XANES and XMCD, is a powerful technique for probing the local structures and magnetic properties of materials. It is element-selective, bulk-sensitive, and compatible with a wide range of experimental conditions. In this study, we used XANES and XMCD spectroscopies to investigate the local structures and magnetic properties of Fe and Ti in FeTiF6 × 6 H2O single crystals. XANES analysis revealed distinct local environments around Fe and Ti, providing insights into their coordination environments. Element-selective magnetization measurement at the Fe K-edge demonstrated that iron sites in the oxidation state Fe2+ have an unambiguous paramagnetic contribution to the magnetization along the b-axis. Notably, the absence of an XMCD signal at the Ti K-edge confirmed the absence of a magnetic moment in Ti atoms within the crystal. DFT calculations corroborate the experimental findings and provide insights into the electronic structure and magnetic interactions. The combined results provide a comprehensive understanding of the dynamic Jahn-Teller effect in FeTiF6 × 6 H2O single crystals, highlighting the significance of polarization-dependent X-ray absorption spectroscopy in unraveling the intricate magnetic behavior of such materials. This study contributes to the fundamental understanding of magnetism in these materials and paves the way for the development of novel magnetic materials with tailored properties.

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Synchrotron Radiation Facility SKIF, Boreskov Institute of Catalysis SB RAS, Kol’tsovo 630559 , Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok 690022, Russia

Доп.точки доступа:
Platunov, M. S.; Платунов, Михаил Сергеевич; Fedorova, N. A.; Федорова, Наталья А.; Pyastolova, Yu. V.; Пястолова, Юлия Валентиновна; Laptash, N. M.; Knyazev, Yu. V.; Князев, Юрий Владимирович; Tomilin, F. N.; Томилин, Феликс Николаевич; Dubrovskiy, A. A.; Дубровский, Андрей Александрович
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    Complex of ceftriaxone with Mg(II): Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A. Kuzubov [et al.] // J. Sib. Fed. Univ. Chem. - 2023. - Vol. 16, Is. 1. - P. 5-15 ; Журн. СФУ. Химия. - Cited References: 28. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20–43–240007 . - ISSN 1998-2836. - ISSN 2313-6049
   Перевод заглавия: Комплекс цефтриаксона с Mg(II): синтез, структура, спектральные и антибактериальные свойства
Кл.слова (ненормированные):
cephalosporin antibiotic -- ceftriaxone -- magnesium -- density functional theory -- molecular spectroscopy -- antibacterial screening -- цефалоспориновые антибиотики -- цефтриаксон -- магний -- теория функционала плотности -- молекулярная спектроскопия -- антибактериальный скрининг
Аннотация: Magnesium complex of ceftriaxone was obtained and characterized by atomic-emission and elemental analysis, TGA, FTIR and Raman spectroscopy, X-ray diffraction and density functional theory calculations. Ceftriaxone was coordinated to the magnesium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and oxygen atoms of the lactam carbonyl and carboxylate groups. The disodium salt of ceftriaxone and magnesium complex were screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa.
Получен и охарактеризован магниевый комплекс цефтриаксона методами атомно-эмиссионного и элементного анализов, ТГА, ИК- и КР‑спектроскопии, РФА и расчетов теории функционала плотности. Цефтриаксон координируется к иону магния через кислород триазинового цикла в шестом положении, азот аминогруппы тиазольного цикла и атомы кислорода карбоксильной и лактамной групп. Динатриевая соль цефтриаксона и комплекс магния были исследованы на антибактериальную активность в отношении Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa.

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Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics SB RAS Federal Research Center "Krasnoyarsk Science Center SB RAS", Krasnoyarsk, Russian Federation
Scientific Research Institute of Medical Problems of the North Federal Research Center “Krasnoyarsk Scientific Center of the SB RAS”, Krasnoyarsk, Russian Federation
Institute of Chemistry and Chemical Technology SB RAS Federal Research Center "Krasnoyarsk Scientific Center of the SB RAS", Krasnoyarsk, Russian Federation

Доп.точки доступа:
Novikova, G. V.; Tsyplenkova, D. I.; Kuzubov, A. A.; Кузубов, Александр Александрович; Kolenchukova, O. A.; Samoilo, A. S.; Vorobyev, S. A.

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Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra / M. Smirnov, E. Roginskii, A. Savin [et al.] // Photonics. - 2023. - Vol. 10, Is. 8. - Ст. 902, DOI 10.3390/photonics10080902. - Cited References: 61. - The study was supported by grants from the Russian Science Foundation (project No. 22-22-20021) and the Saint-Petersburg Science Center (project No. 32/2022), using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. - The study was performed using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. The authors thank Konstantin Smirnov for his valuable advice. The calculations were also performed in part using the facilities of the JSCC supercomputer center at RAS and the Konstantinov computational center at the Ioffe Institute . - ISSN 2304-6732
Кл.слова (ненормированные):
silicon -- cristobalite -- interface -- superlattice -- Raman spectra -- DFT modelling
Аннотация: Raman spectroscopy has proven its effectiveness as a highly informative and sensitive method for the nondestructive analysis of layered nanostructures and their interfaces. However, there is a lack of information concerning the characteristic phonon modes and their activity in Si/SiO2 nanostructures. In order to overcome this problem, the phonon states and Raman spectra of several Si/SiO2 superlattices (SL) with layer thicknesses varied within 0.5–2 nm are studied using DFT-based computer modeling. Two types of structures with different interfaces between crystalline silicon and SiO2 cristobalite were studied. A relationship between the phonon states of heterosystems and the phonon modes of the initial crystals was established. Estimates of the parameters of deformation potentials are obtained, with the help of which the shifts of phonon frequencies caused by elastic strains in the materials of the SL layers are interpreted. The dependence of intense Raman lines on the SL structure has been studied. Several ways have been proposed to use this information, both for identifying the type of interface and for estimating the structural parameters. The obtained information will be useful for the spectroscopic characterization of the silicon/oxide interfaces.

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Держатели документа:
Faculty of Physics, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia
Laboratory of Spectroscopy of Solid State, Ioffe Institute, Politehnicheskaya St. 26, Saint-Petersburg 194021, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok St. 50/38, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Svobodny pr. 82, Krasnoyarsk 660041, Russia
Center for Optical and Laser Materials Research, Research Park, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia

Доп.точки доступа:
Smirnov, Mikhail; Roginskii, Evgenii; Savin, Aleksandr; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Pankin, Dmitrii
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Substitution effects in spin-polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases / N. A. Fedorova, A. V. Kovaleva, Ju. S. Olshevskaya [et al.] // Magnetochemistry. - 2023. - Vol. 9, Is. 6. - Ст. 147, DOI 10.3390/magnetochemistry9060147. - Cited References: 59. - This study was supported by the Russian Science Foundation, project no. 21-12-00226. P.V.A. acknowledges the support of the National Research Foundation of the Republic of Korea, grant no. NRF 2021R1A2C1010455 . - ISSN 2312-7481
Кл.слова (ненормированные):
MAX phase -- density functional theory -- B3LYP -- spintronics -- magnetic properties -- electronic properties
Аннотация: The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr4-xFex)0.5AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr3Fe1)0.5AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr4-xFex)0.5GeC and (Cr4-xFex)0.5AlC lattices acquire a ferrimagnetic state in contrast to (Cr4-xFex)0.5SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Department of Physical and Inorganic Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Republic of Korea

Доп.точки доступа:
Fedorova, Natalja A.; Федорова, Наталья А.; Kovaleva, Alena V.; Ковалева, Алена В.; Olshevskaya, Ju. S.; Ivanova, D. A.; Иванова, Дарья А.; Kozak, V. V.; Козак, Виктория Валерьевна; Shubin, A. A.; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Moshkina, E. M.; Мошкина, Евгения Михайловна; Maximova, O. A.; Максимова, Ольга Александровна; Avramov, P. V.; Tomilin, F. N.; Томилин, Феликс Николаевич
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Possibilities of controlling the quantum states of hole qubits in an ultrathin germanium layer using a magnetic substrate: Results from ab initio calculations / A. N. Chibisov, M. A. Chibisova, A. V. Prokhorenko [et al.] // Nanomaterials. - 2023. - Vol. 13, Is. 23. - Ст. 3070, DOI 10.3390/nano13233070. - 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) . - ISSN 2079-4991
Кл.слова (ненормированные):
density functional theory -- quantum state -- hole qubit -- electronic structure -- electric field
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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Держатели документа:
Computing Center, Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk 680000, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China

Доп.точки доступа:
Chibisov, Andrey N.; Chibisova, Mary A.; Prokhorenko, Anastasiia V.; Obrazcov, Kirill V.; Fedorov, A. S.; Федоров, Александр Семенович; Yu, Yang-Xin
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Determination of the pore direction in a crystalline metal-organic framework by Raman spectroscopy and periodic calculations based on the electron density functional theory / N. V. Slyusarenko, I. D. Yushina, E. A. Slyusareva [et al.] // Optoelectron. Instrum. Data Process. - 2023. - Vol. 59, Is. 6. - P. 693-702, DOI 10.3103/S8756699023060134. - Cited References: 32. - This work was supported by the Russian Foundation for Basic Research (Russian Center of Scientific Information), project no. 21-52-12018. - We are grateful to Dr. Irena Senkovska for the presented DUT-8 (Ni, Co) samples . - ISSN 8756-6990. - ISSN 1934-7944
Кл.слова (ненормированные):
Raman light scattering -- metal-organic framework -- pore orientation -- electron density functional theory
Аннотация: A method for the determination of pore orientation in metal-organic framework structures by polarized Raman spectra is proposed. The method involves sensitivity of the line intensity of Raman scattering to the geometry of propagation in a crystal. The operability of the method is shown by DUT-8 (Ni, Co) crystals. The obtained results are interpreted based on analysis of symmetry and direction of vibrations within periodic calculations of the electron density functional theory. The simultaneous approach allowed us to describe the vibrations and to find the principal crystal orientation collinear to the pore direction. The information on the pore orientation is necessary for problems of adsorption and design of complex multicomponent materials based on metal-organic framework.

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Публикация на русском языке Определение направления пор в кристаллическом металлоорганическом каркасе с помощью спектроскопии комбинационного рассеяния света и периодических расчётов, основанных на теории функционала электронной плотности [Текст] / Н. В. Слюсаренко, И. Д. Юшина, Е. А. Слюсарева [и др.]. - 11 с. // Автометрия. - 2023. - Т. 59 № 6. - С. 41-51

Держатели документа:
Siberian Federal University, 660041, Krasnoyarsk, Russia
South Ural State University, 454080, Chelyabinsk, Russia
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Slyusarenko, N. V.; Yushina, I. D.; Slyusareva, E. A.; Golovkina, E. V.; Головкина, Елена Вячеславовна; Krylova, S. N.; Крылова, Светлана Николаевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylov, A. S.; Крылов, Александр Сергеевич
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Zlotnikov, A. O.
Majorana vortex modes in magnet-superconductor hybrids with a triangular lattice: local density of states study / A. O. Zlotnikov // 8th International conference on supercondactivity and magnetism (ICSM2023) : abstract book. - 2023. - P. 177. - Cited References: 6

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Держатели документа:
Kirensky Institute of Physics, FRC KSC SB RAS

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Злотников, Антон Олегович; International Conference on Supercondactivity and Magnetism(8 ; 2023 ; May 4-11 ; Ölüdeniz-Fethiye, Turkey)
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10.

Krylova, S. N.
Calculation of the phonon spectrum of PbMnBO4 crystal using density functional theory / S. N. Krylova // Crystallogr. Rep. - 2023. - Vol. 68, Is. 5. - P. 788-796, DOI 10.1134/S1063774523600436. - Cited References: 31. - This study was supported by the Russian Foundation for Basic Research, project no. 21-52-12018 NNIO_а . - ISSN 1063-7745. - ISSN 1562-689X
Аннотация: The phonon dispersion and Raman spectrum of the PbMnBO4 ferromagnetic crystal have been calculated within the density functional theory. Imaginary phonon branches have been observed at the points Y, Z, and Г and along the X–S direction of the Brillouin zone, which indicates structural instability and a possible phase transition with variation in external factors (temperature and pressure). The shapes of vibrations and symmetry types of the normal modes of the crystal at the center of the Brillouin zone have been determined. The calculation results are compared with the experimental and theoretical spectra from other studies. It is shown that the vibrational mode of highest intensity at 692.5 cm–1 in the spectrum and the mode at 272.3 cm–1, corresponding to the experimental modes at 690.5 and 224.7 cm–1, are bending vibrations of oxygen atoms in distorted MnO6 octahedra.

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Публикация на русском языке Крылова, Светлана Николаевна. Расчет фононного спектра кристалла PbMnBo4 в рамках теории функционала плотности [Текст] / С. Н. Крылова. - 10 с. // Кристаллография. - 2023. - Т. 68 № 5. - С. 799-808

Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Крылова, Светлана Николаевна
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