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Phase stability of nanolaminated epitaxial (Cr1-xFex)2AlC MAX phase thin films on MgO(111) and Al2O3(0001) for use as conductive coatings / H. Pazniak, M. Stevens, M. Dahlqvist [et al.] // ACS Appl. Nano Mat. - 2021. - Vol. 4, Is. 12. - P. 13761-13770, DOI 10.1021/acsanm.1c03166. - Cited References: 51. - This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) within CRC/TRR 270, project B02 (Project-ID 405553726). The calculations were carried out using supercomputer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Centre (NSC) and the High Performance Computing Center North (HPC2N) partially funded by the Swedish Research Council through grant agreement no. 2018-05973. J.R. acknowledges funding from the Knut and Alice Wallenberg Foundation. Support by the Interdisciplinary Center for Analytics on the Nanoscale (ICAN) of the University of Duisburg-Essen (DFG RIsources reference: RI_00313), a DFG-funded core facility (Project nos. 233512597 and 324659309), is gratefully acknowledged. M.F. acknowledges co-funding by the government of the Russian Federation (agreement no. 075-15-2019-1886) . - ISSN 2574-0970
Кл.слова (ненормированные):
MAX phase -- thin film -- DFT calculations -- pulsed laser deposition -- TEM/EDX -- electrical resistivity
Аннотация: In this study, we model the chemical stability in the (Cr1-xFex)2AlC MAX phase system using density functional theory, predicting its phase stability for 0 ‹ x ‹ 0.2. Following the calculations, we have successfully synthesized nanolaminated (Cr1-xFex)2AlC MAX phase thin films with target Fe contents of x = 0.1 and x = 0.2 by pulsed laser deposition using elemental targets on MgO(111) and Al2O3(0001) substrates at 600 °C. Structural investigations by X-ray diffraction and transmission electron microscopy reveal MAX phase epitaxial films on both substrates with a coexisting (Fe,Cr)5Al8 intermetallic secondary phase. Experiments suggest an actual maximum Fe solubility of 3.4 at %, corresponding to (Cr0.932Fe0.068)2AlC, which is the highest Fe doping level achieved so far in volume materials and thin films. Residual Fe is continuously distributed in the (Fe,Cr)5Al8 intermetallic secondary phase. The incorporation of Fe results in the slight reduction of the c lattice parameter, while the a lattice parameter remains unchanged. The nanolaminated (Cr0.932Fe0.068)2AlC thin films show a metallic behavior and can serve as promising candidates for highly conductive coatings.

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Faculty of Physics, Center for Nanointegration (CENIDE), University of Duisburg-Essen, Duisburg, 47057, Germany
Materials Design, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Linkoping, SE-581 83, Sweden
Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C), Forschungszentrum Julich, Julich, 52425, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Pazniak, H.; Stevens, M.; Dahlqvist, M.; Zingsem, B.; Kibkalo, L.; Felek, M.; Varnakov, S. N.; Варнаков, Сергей Николаевич; Farle, M.; Фарле, Михаель; Rosen, J.; Wiedwald, U.
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538.915
Т 33


    Теоретическое исследование влияния деформации на электронную структуру монослоя гексагонального нитрида бора / М . В. Сержантова, А. А. Кузубов, А. С. Федоров [и др.] // Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - 2011. - № 3. - С. 150-155 . - ISSN 1816-9724
   Перевод заглавия: Theoretical study of the influence of deformation on the electronic structure of a hexagonal boron nitride monolayer

ГРНТИ	29.19
УДК	538.915

Рубрики:

Кл.слова (ненормированные):
адатомы -- adatoms -- hexagonal boron nitride monolayer (h-bn) -- density functional theory (dft) -- electronic structure -- vacancies -- монослой гексагонального нитрида бора (h-bn) -- теория функционала плотности (dft) -- электронная структура -- вакансии
Аннотация: Работа посвящена исследованию влияния деформации на электронную структуру и свойства монослоя гексагонального нитрида бора, а также изучению поведения адатомов бора и азота на поверхности монослоя.
Work is devoted research of influence of deformation on electronic structure and properties of a monolayer hexagonal boron nitride, and also to behavior studying adatoms of boron and nitrogen on a monolayer surface.

РИНЦ
Держатели документа:
Институт физики имени Л. В. Киренского Сибирского отделения Российской академии наук
Институт цветных металлов и материаловедения Сибирского федерального университета
Сибирский государственный технологический университет

Доп.точки доступа:
Сержантова, Мария Викторовна; Serzhantova M.V.; Кузубов, Александр Александрович; Kuzubov, A. A.; Федоров, Александр Семенович; Fedorov, A. S.; Томилин, Феликс Николаевич; Tomilin, F. N.; Краснов, Павел Олегович; Krasnov P. O.
}
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Choice of the DFT functional for calculation electronic properties of (CrFe)SiC MAX phases / A. Shubin, J. Olshevskaya, A. Kovaleva, F. N. Tomilin // International workshop on the properties of functional MAX-materials (2nd FunMax) : book of abstracts / org. com. M. Farle [et al.]. - 2021. - P. 47

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Доп.точки доступа:
Farle, M. \org. com.\; Ovchinnikov, S. G. \org. com.\; Овчинников, Сергей Геннадьевич; Tarasov, A. S. \org. com.\; Тарасов, Антон Сергеевич; Smolyarova, T. E. \org. com.\; Смолярова, Татьяна Евгеньевна; Shubin, A.; Olshevskaya, J.; Kovaleva, A.; Tomilin, F. N.; Томилин, Феликс Николаевич; International workshop on functional MAX-materials(2 ; 2021 ; Sept. 14-17 ; Krasnoyarsk (on-line)); Kirensky Institute of Physics; Siberian Federal Univercity
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    Complex of Ca(II) with ceftriaxone: Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A. Kuzubov [и др.] // J. Sib. Fed. Univ. Chem. - 2021. - Vol. 14, Is. 3. - P. 290-301 ; Журн. СФУ. Химия, DOI 10.17516/1998-2836-0238. - Cited References: 39. - 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 Ca(II) с цефтриаксоном: синтез, структура, спектральные и антибактериальные свойства

РУБ Chemistry, Multidisciplinary
Рубрики:
BASIS-SETS
   ALGORITHM
   1ST-ROW
   CALCIUM
Кл.слова (ненормированные):
ceftriaxone -- calcium -- DFT -- IR spectroscopy -- luminescence properties -- antibacterial screening -- цефтриаксон -- кальций -- теория функционала плотности -- ИК-спектроскопия -- люминесцентные свойства -- антибактериальный скрининг
Аннотация: The calcium complex of ceftriaxone was synthesized and characterized by elemental, atomic-emission analysis, TGA, IR spectroscopy and density functional theory calculations. The luminescence and antibacterial properties of the ceftriaxone disodium and calcium complex wcrc investigated. Ca(II) complex was obtained in a crystalline form, cell parameters of the compound were determined. Ceftriaxone was coordinated to the calcium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and the oxygens of the lactam carbonyl and carboxylate groups. The complex of Ca(II) with ceftriaxone was screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, and the results were compared with the activity of ceftriaxone disodium salt.
Кальциевый комплекс цефтриаксона был синтезирован и охарактеризован с помощью элементного, атомно-эмиссионного анализа, ТГА, ИК‑спектроскопии и расчетов теории функционала плотности. Исследованы люминесцентные и антибактериальные свойства динатриевой соли цефтриаксона и комплекса цефтриаксона с кальцием. Комплекс Ca(II) получен в кристаллическом виде, определены параметры кристаллической решетки соединения. Цефтриаксон координировался к иону кальция через атом кислорода триазинового цикла в 6-м положении, атом азота аминогруппы тиазольного кольца и атомами кислорода карбонильной и карбоксилатной групп. Комплекс Са(II) с цефтриаксоном обладает антибактериальной активностью против Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa, полученные результаты сравнивали с активностью динатриевой соли цефтриаксона.

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Держатели документа:
Siberian Fed Univ, Sch Nonferrous Met & Mat Sci, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, LV Kirensky Inst Phys SB RAS, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, Sci Res Inst Med Problems North, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, Inst Chem & Chem Technol SB RAS, Krasnoyarsk, Russia.

Доп.точки доступа:
Novikova, Galina, V; Tsyplenkova, Darya, I; Kuzubov, A. A.; Кузубов, Александр Александрович; Kolenchukova, Oksana A.; Samoilo, Alexander S.; Vorobyev, Sergey A.; RFBR, Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-43-240007]

}
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Begunovich, L. V.
Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor / L. V. Begunovich, M. M. Korshunov // Materials. - 2022. - Vol. 15, Is. 5. - Ст. 1856, DOI 10.3390/ma15051856. - Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015) . - ISSN 1996-1944
Кл.слова (ненормированные):
Band structure -- DFT -- Iron-based superconductors
Аннотация: The band structure and the Fermi surface of the recently discovered superconductor (EMIM)xFeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)xFeSe.

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Держатели документа:
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович
}
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    Theoretical study of elastic properties of SiC nanowires of different shapes / P. B. Sorokin [et al.] // J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P. 4992-4997, DOI 10.1166/jnn.2010.2424. - Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUP. - Финансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University . - ISSN 1533-4880. - ISSN 1533-4899
Рубрики:
INITIO MOLECULAR-DYNAMICS
   SILICON-CARBIDE
   THERMAL-STABILITY
   CARBON NANOTUBES
   NANORODS
   GROWTH
   SURFACES
   NANOCRYSTALS
   POTENTIALS
   CONSTANTS
Кл.слова (ненормированные):
Silicon Carbide -- Nanowires -- Elastic Properties -- DFT -- Molecular Mechanics -- DFT -- Elastic properties -- Molecular mechanics -- Nanowires -- Silicon carbide -- Atomic structure -- Cubic phasis -- DFT -- Effective size -- Elastic properties -- SiC nanowire -- Silicon carbide nanowires -- Theoretical study -- Wire geometries -- Young's Modulus -- Crystal atomic structure -- Density functional theory -- Elastic moduli -- Elasticity -- Molecular mechanics -- Nanowires -- Wire -- Silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, D.G.; Kvashnin, A.G.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.
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Begunovich, L. V.
Magnetic collapse in Fe3Se4 under high pressure / L. V. Begunovich, M. M. Korshunov, S. G. Ovchinnikov // Materials. - 2022. - Vol. 15, Is. 13. - Ст. 4583, DOI 10.3390/ma15134583. - Cited References: 27. - L.V.B. and S.G.O. acknowledge the support of the Russian Science Foundation (Project 18-12-00022Π). We acknowledge the useful discussions with M.A. Vysotin. L.V.B. would like to thank the Information Technology Center, Novosibirsk State University, for providing access to their supercomputer facilities . - ISSN 1996-1944
Кл.слова (ненормированные):
band structure -- magnetic moment -- DFT -- pressure -- ferrimagnet -- ferromagnet -- iron selenide
Аннотация: Electronic structure and magnetic properties of Fe3Se4 are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe3+ and Fe2+ and are equal to M1=2.071μB and M2=−2.042μB, making the system ferrimagnetic. The total magnetic moment for the unit cell is 2.135μB. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level N(EF). For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe3Se4. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Бегунович, Людмила Витальевна
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Oreshonkov, A. S.
SI: Advances in density functional theory (DFT) studies of solids / A. S. Oreshonkov // Mater. - 2022. - Vol. 15, Is. 6. - Ст. 2099, DOI 10.3390/ma15062099. - Cited References: 10 . - ISSN 1996-1944

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Держатели документа:
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Орешонков, Александр Сергеевич
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    Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27). - Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27] . - SEP 9. - ISSN 1932-7447
Рубрики:
DENSITY-FUNCTIONAL METHODS
   GROWTH
   EXCHANGE
   NANOHELICES
   NANOSPRINGS
Кл.слова (ненормированные):
Ab initio -- Atomic structure -- Chiral complexes -- Consecutive shifts -- DFT method -- Energetic stability -- HOMO-LUMO gaps -- Metastable structures -- Potential barriers -- Si atoms -- Silicon Nanowires -- Unit cell parameters -- Atoms -- Chirality -- Electronic structure -- Enantiomers -- Metastable phases -- Nanowires -- Stereochemistry -- Wire -- Crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A.
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10.

Modeling of Electronic Spectra of Ionic Forms of Eosin and Erythrosin / A. V. Rogova, F. N. Tomilin, M. A. Gerasimova, E. A. Slyusareva // Russ. Phys. J. - 2020. - Vol. 63, Is. 8. - P. 1417-1423, DOI 10.1007/s11182-020-02186-1. - Cited References: 17 . - ISSN 1064-8887
Кл.слова (ненормированные):
eosin -- erythrosin -- ionic forms -- non-stationary density functional theory TD-DFT -- B3LYP -- polarized continuum model -- electronic spectra -- absorption -- fluorescence
Аннотация: Multistage dissociation of fluoroscein dyes, widely used in biological labeling, yields a variety of ionic and tautomeric forms in a wide range of pH values. In contrast to well-studied absorption spectra, the emission spectra are not quite readily interpreted due to their strong overlapping and proton transfer in electronically excited states. The least studied are the fluorescent properties of eosin and erythrosin dyes containing heavy atoms (Br, I), in which the characteristics of the dianionic form only are reliably determined. In the framework of the density functional theory using the B3LYP-functional including nonequilibrium solvation, the geometries of the series of ionic forms of eosin and erythrosin in the ground and excited states are found, and the electronic spectra are calculated. Based on the identified linear regression of the calculated and experimental data for the earlier resolved electronic spectra, for the first time, the emission spectrum maxima of the monoanionic, neutral quinoid, and cationic forms of the dyes are determined. The spectral peculiarities (Stokes shifts) are discussed in terms of variation of the molecule and ion geometries in the ground and excited states.

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Публикация на русском языке Моделирование электронных спектров ионных форм эозина и эритрозина [Текст] / А. В. Рогова, Ф. Н. Томилин, М. А. Герасимова, Е. А. Слюсарева // Изв. вузов. Физика. - 2020. - Т. 63 № 8. - С. 115-121

Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
Kirenskii Institute of Physics of the Siberian Branch of the Russian Academy of Sciences – Division of the Federal Research Center, Krasnoyarsk Scientific Center of the Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Rogova, A. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Gerasimova, M. A.; Slyusareva, E. A.
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