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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pazniak H., Stevens M., Dahlqvist M., Zingsem B., Kibkalo L., Felek M., Varnakov S. N., Farle M., Rosen J., Wiedwald U.
Заглавие : Phase stability of nanolaminated epitaxial (Cr1-xFex)2AlC MAX phase thin films on MgO(111) and Al2O3(0001) for use as conductive coatings
Место публикации : ACS Appl. Nano Mat. - 2021. - Vol. 4, Is. 12. - P.13761-13770. - ISSN 25740970 (ISSN), DOI 10.1021/acsanm.1c03166
Примечания : 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)
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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Вид документа : Статья из журнала
Шифр издания : 538.915/Т 33
Автор(ы) : Сержантова, Мария Викторовна, Кузубов, Александр Александрович, Федоров, Александр Семенович, Томилин, Феликс Николаевич, Краснов, Павел Олегович
Заглавие : Теоретическое исследование влияния деформации на электронную структуру монослоя гексагонального нитрида бора
Место публикации : Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - Красноярск: Сибирский государственный аэрокосмический университет имени академика М.Ф. Решетнева, 2011. - № 3. - С. 150-155. - ISSN 1816-9724
ГРНТИ : 29.19
УДК : 538.915
Предметные рубрики:
Ключевые слова (''Своб.индексиров.''): 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.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Shubin A., Olshevskaya J., Kovaleva A., Tomilin F. N.
Заглавие : Choice of the DFT functional for calculation electronic properties of (CrFe)SiC MAX phases
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Novikova, Galina, V, Tsyplenkova, Darya, I, Kuzubov A. A., Kolenchukova, Oksana A., Samoilo, Alexander S., Vorobyev, Sergey A.
Заглавие : Complex of Ca(II) with ceftriaxone: Synthesis, structure, spectral and antibacterial properties
Коллективы : RFBR, Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-43-240007]
Место публикации : J. Sib. Fed. Univ. Chem. - 2021. - Vol. 14, Is. 3. - P.290-301. - ISSN 1998-2836, DOI 10.17516/1998-2836-0238; Журн. СФУ. Химия. - ISSN 2313-6049(eISSN)
Примечания : Cited References: 39. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20-43-240007
Предметные рубрики: BASIS-SETS
ALGORITHM
1ST-ROW
CALCIUM
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Korshunov M. M.
Заглавие : Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor
Место публикации : Materials. - 2022. - Vol. 15, Is. 5. - Ст.1856. - ISSN 19961944 (ISSN), DOI 10.3390/ma15051856
Примечания : Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015)
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin D.G., Kvashnin A.G., Avramov P. V., Chernozatonskii L.A.
Заглавие : Theoretical study of elastic properties of SiC nanowires of different shapes
Место публикации : J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P.4992-4997. - ISSN 1533-4880, DOI 10.1166/jnn.2010.2424. - ISSN 1533-4899
Примечания : 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/SUPФинансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
SILICON-CARBIDE
THERMAL-STABILITY
CARBON NANOTUBES
NANORODS
GROWTH
SURFACES
NANOCRYSTALS
POTENTIALS
CONSTANTS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Korshunov M. M., Ovchinnikov S. G.
Заглавие : Magnetic collapse in Fe3Se4 under high pressure
Место публикации : Materials. - 2022. - Vol. 15, Is. 13. - Ст.4583. - ISSN 19961944 (ISSN), DOI 10.3390/ma15134583
Примечания : 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
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S.
Заглавие : SI: Advances in density functional theory (DFT) studies of solids
Место публикации : Mater. - 2022. - Vol. 15, Is. 6. - Ст.2099. - ISSN 19961944 (ISSN), DOI 10.3390/ma15062099
Примечания : Cited References: 10
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие : Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447, DOI 10.1021/jp1016399
Примечания : 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]
Предметные рубрики: DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова (''Своб.индексиров.''): 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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Rogova A. V., Tomilin F. N., Gerasimova M. A., Slyusareva E. A.
Заглавие : Modeling of Electronic Spectra of Ionic Forms of Eosin and Erythrosin
Место публикации : Russ. Phys. J. - 2020. - Vol. 63, Is. 8. - P.1417-1423. - ISSN 10648887 (ISSN), DOI 10.1007/s11182-020-02186-1
Примечания : Cited References: 17
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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Рогова А. В., Томилин, Феликс Николаевич, Герасимова М. А., Слюсарева, Евгения Алексеевна
Заглавие : Моделирование электронных спектров ионных форм эозина и эритрозина
Место публикации : Изв. вузов. Физика. - 2020. - Т. 63, № 8. - С. 115-121. - ISSN 0021-3411, DOI 10.17223/00213411/63/8/115
Примечания : Библиогр.: 17. - Работа выполнена в рамках госзадания Министерства науки и высшего образования РФ (FSRZ-2020-0008) и при финансовой поддержке РФФИ, проект № 19-02-00450
Аннотация: Многоступенчатая диссоциация флуоресцеиновых красителей, широко применяемых для биомаркирования, приводит к разнообразию их ионных и таутомерных форм в широком интервале pH. В отличие от хорошо изученных спектров поглощения, спектры испускания не до конца понятны из-за их сильного перекрытия, а также переноса протона в электронно-возбужденных состояниях. Наименее изученными являются флуоресцентные свойства красителей (эозин, эритрозин), содержащих тяжелые атомы (Br, I), у которых надежно определенными считаются только характеристики дианионной формы. В рамках теории функционала плотности с помощью B3LYP-функционала с учетом неравновесной сольватации была найдена геометрия ряда ионных форм эозина и эритрозина в основном и возбужденном состояниях и рассчитаны электронные спектры. На основании выявленной линейной регрессии расчетных и экспериментальных данных для ранее разрешенных электронных спектров впервые определены максимумы спектров испускания моноанионной, нейтральной хиноидной и катионной форм красителей. Выявленные спектральные закономерности (стоксовы сдвиги) обсуждены в терминах изменения геометрии молекул и ионов в основном и возбужденном состояниях.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhlin Y. L., Nasluzov V., Ivaneeva A., Vorobyev S., Likhatski M., Romanchenko A., Krylov A. S., Zharkov S. M., Meira D. M.
Заглавие : Formation, evolution and characteristics of copper sulfide nanoparticles in the reactions of aqueous cupric and sulfide ions
Место публикации : Mater. Chem. Phys. - 2020. - Vol. 255. - Ст.123600. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2020.123600
Примечания : Cited References: 74. - This research was supported by the Russian Foundation for Basic Research , project 18-03-00526a . We thank the ESRF for allocating beamtime, and the BM23 staff for their help during the experiments. Facilities of the Krasnoyarsk Regional Research Equipment Centre of SB RAS were employed in the work
Аннотация: Colloidal copper sulfides produced in reactions of aqueous copper and sulfide ions are important for many materials applications, environment and mineral processing. Here, CuxS nanoparticles formed and aged at varying copper sulfate to sodium sulfide ratios were studied using in situ UV–vis–NIR spectroscopy, dynamic light scattering, X-ray absorption spectroscopy, ex situ TEM, X-ray photoelectron spectroscopy and Raman scattering, and DFT + U calculations. It was established that the ratio of aqueous Cu2+ to S2− ions of 1:2 is critical for the reaction, which yields disordered covellite-like 4–6 nm Cu0.7S nanoparticles comprised polysulfide species at this and higher sulfide concentrations; upon aging, the particles release sulfur and transform to chalcocite-like structure (Cu2-xS, x  1). Conversely, at the “excess” of copper ions, Cu2-xS-type particles grew into 12–14 nm “covellitic” nanoparticles. The optical absorbance at 1100–1200 nm commonly attributed to localized surface plasmon resonance increased with time and was lowest for Cu2+/S2−
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Azarapin N. O., Shestakov N. P., Adichtchev S. V.
Заглавие : Experimental and DFT study of BaLaCuS3: Direct band gap semiconductor
Место публикации : J. Phys. Chem. Solids. - 2021. - Vol. 148. - Ст.109670. - ISSN 00223697 (ISSN), DOI 10.1016/j.jpcs.2020.109670
Примечания : Cited References: 26. - The reported study was funded by RFBR , project numbers: 18-03-00750 , 18-05-00682 and 18-32-20011 . The authors would like to thank Alexey A. Lubin for his studies on SEM. The studies were carried out on the basis of a laboratory of electron and probe microscopy in REC ‘Nanotechnologies’. We are grateful to the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center « Krasnoyarsk Science Center SB RAS » for the provided Bruker Vertex 80v. The experimental part corresponding to Raman measurements was supported by the Ministry of Education and Science of the Russian Federation, grant no AAAA-A17-117052410033-9
Аннотация: BaLaCuS3 powder was prepared by sulphidation method. The shape of powder particles is irregular and place in the range of 10–100 μm. The electronic, elastic and vibrational properties were evaluated with the use of DFT method. According to the electronic band structure calculation the BaLaCuS3 is a direct wide band gap semiconductor with Edg = 2.0 eV while the energy of indirect transition is equal to 2.2. eV and it indicates that the BaLaCuS3 is a promising material for efficient underwater solar cells. Calculated compressibility of BaLaCuS3 is found to be identical to germanium and zinc blende modification of zunc sulfide.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Slobodchikov A. A., Nekrasov I. A., Pavlov N. S., Korshunov M. M.
Заглавие : Article simplicity out of complexity: Band structure for w20o58 superconductor
Место публикации : Nanomaterials. - 2021. - Vol. 11, Is. 1. - Ст.97. - P.1-10. - ISSN 20794991 (ISSN), DOI 10.3390/nano11010097
Примечания : Cited References: 31. - This work was supported in part by RFBR grants No. 18-02-00281, 20-02-00011 (IAN, NSP, AAS), by RFBR and Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science to the Research Projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” grant No. 19-42-240007 (MMK), and by the Program of Ministry of Education and Science of the Russian Federation No. 2020-1902-01-239. NSP work was also supported in part by the President of Russia grant for young scientists No. MK-1683.2019.2
Аннотация: The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO2.9 that is equivalent to W20O58, is studied within the density functional theory (DFT) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the t2g 5d-orbitals of tungsten atoms forming zigzag chains. These bands become occupied because of the specific zigzag octahedra distortions. To demonstrate the role of distortions, we compare band structures of W20O58 with the real crystal structure and with the idealized one. We also propose a basis for a minimal low-energy tight-binding model for W20O58.
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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 сборника (однотомник)
Шифр издания :
Автор(ы) : Ivanova D., Fedorova N., Kozak V., Shubin A., Tomilin F. N.
Заглавие : Atomic and electronic structure of MAX-phase Cr2AlC studied by DFT calculations
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.37
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shubin A. A., Kovalskii V. Y., Ruzankin S. P., Zilberberg I. L., Parmon V. N., Tomilin F. N., Avramov P. V.
Заглавие : The FeIV-O• oxyl unit as a key intermediate in water oxidation on the FeIII-hydroxide: DFT predictions
Место публикации : Int. J. Quantum Chem. - 2021. - Vol. 121, Is. 10. - Ст.e26610. - ISSN 00207608 (ISSN), DOI 10.1002/qua.26610
Примечания : Cited References: 21. - Aleksandr A. Shubin, Igor L. Zilberberg, and Valentin N. Parmon acknowledge the support of Russian Foundation for Basic Research under grant No. 15-29-01275. Viktor Yu. Kovalskii acknowledges the support of Russian Foundation for Basic Research under grant No. 18-33-00932. Calculations have been performed at the Siberian Supercomputer Centre SB RAS
Аннотация: The O-O coupling process in water oxidation on the gamma FeOOH hydroxide catalyst is simulated by means of density functional theory using model iron cubane cluster Fe4O4(OH)4. A key reactive intermediate is proposed to be the HO-FeIV-O• oxyl unit with terminal oxo radical. The “initial” vertex FeIII(OH) moiety forms this intermediate at the calculated overpotential of 0.93 V by adding one water molecule and withdrawing two proton–electron pairs. The O-O coupling goes via water nucleophilic attack on the oxyl oxygen to form the O-O bond with a remarkably low barrier of 11 kcal/mol. This process is far more effective than alternative scenario based on direct interaction of two ferryl FeIV-O sites (with estimated barrier of 36 kcal/mol) and is comparable with the coupling between terminal oxo center and three-coordinated lattice oxo center (12 kcal/mol barrier). The process of hydroxylation of terminal oxygen inhibits the O-O coupling. Nevertheless, being more effective for ferryl oxygen, the hydroxylation in fact enhances selectivity of the O-O coupling initiated by the oxyl oxygen.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Denisenko Y. G.
Заглавие : Structural features of Y2O2SO4 via DFT calculations of electronic and vibrational properties
Место публикации : Materials. - 2021. - Vol. 14, Is. 12. - Ст.3246. - ISSN 19961944 (ISSN), DOI 10.3390/ma14123246
Примечания : Cited References: 44
Аннотация: The traditional way for determination of molecular groups structure in crystals is the X-Ray diffraction analysis and it is based on an estimation of the interatomic distances. Here, we report the analysis of structural units in Y2O2SO4 using density functional theory calculations of electronic properties, lattice dynamics and experimental vibrational spectroscopy. The Y2O2SO4 powder was successfully synthesized by decomposition of Y2(SO4)3 at high temperature. According to the electronic band structure calculations, yttrium oxysulfate is a dielectric material. The difference between the oxygen–sulfur and oxygen–yttrium bond nature in Y2O2OS4 was shown based on partial density of states calculations. Vibrational modes of sulfur ions and [Y2O22+] chains were obtained theoretically and corresponding spectral lines observed in experimental Infrared and Raman spectra.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Sukhanova E. V., Popov Z. I.
Заглавие : Raman spectroscopy of Janus MoSSe monolayer polymorph modifications using density functional theory
Место публикации : Materials. - 2022. - Vol. 15, Is. 11. - Ст.3988. - ISSN 19961944 (ISSN), DOI 10.3390/ma15113988
Примечания : Cited References: 45. - This research was funded by Russian Science Foundation, grant number 21-73-20183
Аннотация: Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are at-tracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoe-lectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Yakimanskiy, Anton A., Kaskevich, Ksenia I., Chulkova, Tatiana G., Krasnopeeva, Elena L., Savilov, Serguei V., Voinova, Vera V., Neumolotov, Nikolay K., Zhdanov, Andrey P., Rogova, Anastasia V., Tomilin F. N., Zhizhin, Konstantin Yu., Yakimansky, Alexander V.
Заглавие : Effect of complexation with closo-decaborate anion on photophysical properties of copolyfluorenes containing dicyanophenanthrene units in the main chain
Колич.характеристики :11 с
Место публикации : Micro. - 2023. - Vol. 3, Is. 4. - P.930-940. - ISSN 26738023 (eISSN), DOI 10.3390/micro3040063
Примечания : Cited References: 23. - This work was supported by the Russian Science Foundation, grant no. 23-43-00060
Аннотация: The functionalization of copolyfluorenes containing dicyanophenanthrene units by closo-decaborate anion is described. Target copolyfluorenes were analyzed using SEM, UV-vis, luminescence, NMR, and Fourier-transform infrared (FTIR) spectroscopy. The effect of complexation with the closo-decaborate anion on the photophysical properties was studied both experimentally and theoretically. The PL data indicate an efficient charge transfer from fluorene to the dicyanophenanthrene units coordinated to the closo-decaborate. The coordination of closo-decaborate clusters to the nitrile groups of copolyfluorenes provides an important route to new materials for sensors and light-emitting devices while, at the same time, serving as a platform for further study of the nature of boron clusters.
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