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    Квантово-химическое исследование структуры и свойств моно- и бислоев CrN / А. В. Куклин [и др.] // Вестник СибГАУ. - 2015. - Т. 16, № 2. - С. 450-455. - Библиогр.: 32. - Авторы выражают благодарность Сибирскому суперкомпьютерному центру СО РАН (Новосибирск), Межведомственному суперкомпьютерному центру РАН (Москва), а также НИВЦ МГУ «Лаборатория параллельных информационных технологий» [25] (система СКИФ МГУ «Чебышев») за предоставленные возможности использования вычислительных кластеров, на которых были проведены расчеты. Работа выполнена в рамках государственного задания Министерства образования Сибирскому федеральному университету (грант № 16.1500.2014/K). . - ISSN 1816-9724
   Перевод заглавия: Quantum chemical study of structure and properties of CrN mono- and bilayer
Кл.слова (ненормированные):
CRN -- ТОНКИЕ ПЛЕНКИ -- МОНОСЛОИ -- DFT -- AB INITIO -- СПИНТРОНИКА -- THIN FILMS -- MONOLAYERS -- SPINTRONICS
Аннотация: В последнее время такие материалы, как графен, h-BN и дихалькогениды переходных металлов, получают широкое применение в различных областях (спинтроника, фотовольтаика, валлейтроника) в связи с их низкой размерностью и проявлением свойств, отличных от их объемных аналогов. В то же время на данном этапе развития науки активно исследуются другие двумерные материалы, в том числе нитриды и карбиды переходных металлов. Некоторые из них уже экспериментально получены, охарактеризованы и имеют большой потенциал применения в наноэлектронике. Схожие с графеном 2D-структуры могут быть основаны на нитриде хрома, магнитные своиства которого будут зависеть от координационного числа и, соответственно, количества неспаренных электронов. В данной работе, используя метод PAW и обобщенное градиентное приближение GGA-PBE в рамках теории функционала плотности (DFT+U) с коррекцией слабого дисперсионного взаимодействия, было предсказано существование моно- и бислоев нитрида хрома с кристаллографическими индексами поверхностей (100) и (111). Показано изменение геометрии двумерных структур относительно кристаллической фазы. Полученные 2D CrN (100) и (111) являются идеально плоскими. Для сравнения энергетической стабильности двумерного CrN была рассчитана относительная энергия образования монослоя. Проведены спин-поляризованные расчеты ферромагнитного и антиферромагнитного состояний. Анализ электронной структуры указывает на то, что данные материалы являются ферромагнетиками со 100 % спиновой поляризацией. В соответствии с классической моделью Гейзенберга был рассчитан обменный параметр J для монослоя (100). Исследована зависимость изменения свойств при переходе от моно- к бислойным структурам.
Lately, such materials as graphene h-BN and transition metal dichalcogenides have been widely used in various fields and have received a lot of attention owing to its numerous device applications (spintronics, photovoltaic, valleitronics). This is due to the low dimensionality and different properties from those bulk materials. At the same time, at this stage of scientific development, other two-dimensional materials have been actively studied, including carbides and nitrides of transition metals. Some of them have been experimentally obtained, characterized and have great potential for application in nanoelectronics. Similar to the 2D graphene structures can be based on chromium nitride whose magnetic properties will depend on the coordination number and the number of uncoupled electrons correspondingly.In this work, using PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn-Sham density functional theory (DFT+U) considering weak dispersion interaction, we have predicted the existence of a chromium nitride mono- and bilayers of (100) and (111) crystallographic surface. It was shown that the monolayers geometry relative to the crystalline phase was changed. The 2D CrN (100) and (111) are perfectly flat. To comparison of the energy stability of two dimensional CrN the relative energy of monolayer formation was calculated. Using spin-polarized calculations we calculate ferromagnetic and antiferromagnetic states. The analysis of electronic structure shows that these materials are ferromagnets with 100 % spin polarization. According to the classical Heisenberg model, the exchange parameter J has been calculated (for monolayer 100). The dependence of the changes in the properties during the transition from mono to bilayers structures was investigated.

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Держатели документа:
Сибирский федеральный университет
Институт физики им. Л. В. Киренского СО РАН

Доп.точки доступа:
Куклин, Артем Валентинович; Kuklin A. V.; Кузубов, Александр Александрович; Kuzubov, A. A.; Денисов, Виктор Михайлович; Denisov V. M.; Ковалева, Евгения Андреевна; Шостак, С. А.; Shostak, S. A.
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    Preparation and characterization of colloidal copper xanthate nanoparticles / Y. Mikhlin [et al.] // New J. Chem. - 2016. - Vol. 40, Is. 4. - P. 3059-3065, DOI 10.1039/c6nj00098c. - Cited References:50. - This research was supported by the Russian Science Foundation grant 14-17-00280. We thank Dr Roberto Felix Duarte (HZB) and bilateral program "German-Russian laboratory at BESSY II" for assistance with the X-ray absorption experiments. . - ISSN 1144-0546. - ISSN 1369-9261
   Перевод заглавия: Получение и исследование коллоидных наночастиц ксантогената меди

РУБ Chemistry, Multidisciplinary
Рубрики:
X-ray-absorption
   Self-assembled monolayers
   Sulfide nanoparticles
   Electronic-structure
   Waste-water
   Complexes
   Flotation
   Spectroscopy
   Adsorption
   Oxidation
Аннотация: Despite the important role of metal xanthates in a number of industrial processes and emerging applications, no attempts have been made to prepare the metal xanthate nanoparticles and to study colloidal solutions of insoluble heavy metal xanthates. Here, we examined the formation of colloidal copper xanthate particles during the reactions of aqueous solutions of cupric sulfate and various potassium xanthates, which occur in flotation and water treatment slurries and can be used to manufacture nanoparticles for materials science (e.g., as precursors for copper sulfide nanoparticles and biomedicine). The products were characterized using UV-vis absorption, dynamic light scattering, zeta potential measurements, transmission electron microscopy (TEM), electron diffraction, Fourier transform infrared spectroscopy, thermogravimetry, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy (XANES). Colloidal copper xanthates with compositions of ROCSSCu (R = ethyl, isopropyl, butyl, isobutyl, and amyl groups), disordered structures and average diameters of 20–80 nm easily formed and aggregated and were stable for at least several hours, especially if excessive xanthate was used. The hydrodynamic diameters of the nanoparticles were smaller at lower temperatures. Dixanthogens, which were produced in the reactions along with ROCSSCu, seemed to promote nanoparticle aggregation and precipitated with the copper xanthate, affecting their thermal decomposition. The TEM micrographs and S K- and Cu K-edge XANES spectra revealed core/shell particle morphologies, likely with Cu(I) bonded to four S atoms in the core and reduced copper coordination in the shell.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Akad 50-24, Krasnoyarsk 6600036, Russia.
Siberian Fed Univ, Svobodny Pr 79, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Akad 50-38, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Mikhlin, Y. L.; Михлин, Юрий Леонидович; Vorobyev, S.; Saikova, S. V.; Сайкова, С. В.; Tomashevich, Y.; Fetisova, O.; Kozlova, S.; Zharkov, S. M.; Жарков, Сергей Михайлович; Russian Science Foundation [14-17-00280]
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Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer / M. V. Serzhantova [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 4. - P. 664-667, DOI 10.1134/S1063776111030150. - Cited References: 19 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   ALGORITHM
   METALS
   ENERGY
Кл.слова (ненормированные):
Defect type -- Divacancies -- Forbidden band -- Hexagonal boron nitride -- Inhomogeneous distribution -- Nitrogen vacancies -- Spin densities -- Theoretical study -- Vacant levels -- Boron nitride -- Defects -- Deformation -- Density functional theory -- Electronic properties -- Electronic structure -- Magnetic moments -- Monolayers -- Nitrides -- Boron
Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.

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Держатели документа:
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660023, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660023, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич
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Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface / A. F. Sadreev [et al.] // J. Chem. Phys. - 2004. - Vol. 120, Is. 2. - P. 954-960, DOI 10.1063/1.1631920. - Cited References: 38 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
MOLECULAR-DYNAMICS SIMULATION
   HYDROGEN-BOND
   MONOLAYERS
   MODEL
   GOLD
   PEPTIDES
   ALKANETHIOLS
   ACTIVATION
   FILMS
   CYS
Кл.слова (ненормированные):
Gold -- Ground state -- Hydrogen bonds -- Molecules -- Phase transitions -- Self assembly -- Surfaces -- Temperature -- Arg-cysteamines -- Crystal surface -- Dipole moments -- Dipole-dipole interactions -- Molecular dynamics
Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.

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LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
ИФ СО РАН
Kirensky Institute of Physics, 660036, Krasnoyarsk, Russian Federation
Dept. of Phys. and Msrmt. Technology, Linkoping University, S-581 83 Linkoping, Sweden

Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Sukhunin, Y. V.; Petoral, R. M.; Uvdal, K.
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Stress and growth of Ag monolayers on a Fe(100) whisker / R. . Mahesh [et al.] // Phys. Rev. B. - 2003. - Vol. 68, Is. 4. - Ст. 45416, DOI 10.1103/PhysRevB.68.045416. - Cited References: 42 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
FCC-FE FILMS
   MAGNETIC SUPERLATTICES
   ULTRATHIN FILMS
   OSCILLATIONS
   CU(100)
   SANDWICHES
   INTERLAYER
   LAYERS
   MAGNETORESISTANCE
   INTERFACE
Аннотация: In situ stress measurements have been performed during the deposition of epitaxial Ag monolayers on a Fe whisker. A compressive stress of -0.6 GPa is measured above a 5-ML Ag thickness which is ascribed to the epitaxial misfit of -0.8% between Ag and Fe. Back-extrapolation of the coverage dependent stress measurements to zero coverage reveals an Ag-induced change of the surface stress of Fe(100) of -1.23 N/m. Comparing this surface stress change with the calculated surface stress for Ag(100) suggests a tensile surface stress of +2.05 N/m for clean Fe(100). The deposition of 2 - 5 layers of Ag does not change the stress induced by the first layer significantly. This almost stress free growth is assigned to a rougher surface morphology which is most likely caused by a surface alloy formation.

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Держатели документа:
Max Planck Inst Mikrostrukturphys, D-06120 Halle Saale, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Mahesh, R.; Sander, D.; Zharkov, S. M.; Жарков, Сергей Михайлович; Kirschner, J.
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Sukhinin, Y. V.
Phase transitions in self-assembled monolayers of alkanethiols containing the polar group / Y. V. Sukhinin // J. Exp. Theor. Phys. - 1998. - Vol. 87, Is. 1. - P. 115-122, DOI 10.1134/1.558645. - Cited References: 38 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
ORGANIZED MOLECULAR ASSEMBLIES
   ALKYL THIOL MONOLAYERS
   STRUCTURAL CHARACTERIZATION
   DYNAMICS SIMULATION
   LANGMUIR MONOLAYER
   SURFACES
   GOLD
   FILMS
   AU(111)
   MODEL
Аннотация: Equilibrium states of the system of self-assembled monolayers (SAMs) of n-alkanethiol molecules HS(CH2)(n-1)(X) with polar group X chemiabsorbed on the Au(111) crystal surface are considered. The couplings between the atoms (C, H) of the n-alkanethiols are approximated by the Lennard-Jones potential. The couplings between the n-alkanethiols and the crystal surface are approximated by the 12-3 potential. The interactions of polar groups and the self-images with the metal substrate are taken into consideration. The phase-transition temperatures, the structural order and equilibrium tilt, and the twist and azimuthal angles of the macromolecules, which depend on the dipole moments, are found. (C) 1998 American Institute of Physics.

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LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
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Sukhinin, Y. V.
Ising-like model of tilted phase transitions in Langmuir monolayers / Y. V. Sukhinin // Phys. Rev. B. - 2006. - Vol. 74, Is. 19. - Ст. 195423, DOI 10.1103/PhysRevB.74.195423. - Cited References: 27 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
MONTE-CARLO-SIMULATION
   FATTY-ACID MONOLAYERS
   AIR-WATER-INTERFACE
   AMPHIPHILE MONOLAYERS
   ROTATOR PHASES
   ALKANES
   DIAGRAM
   POTENTIALS
   ORDER
Аннотация: Two Ising models on a rectangular lattice (sigma(1) model and sigma(2) model) linked to three- and four-spin interactions are used to describe the sequence of tilted phase transitions in monolayers of amphiphilic long-chain molecules on an air-water surface. Starting from Morse atom-atom potentials self-consistent equations for basic thermal averages are derived in terms of a mean-field approximation. We employ the model for CH3(CH2)(18)COOH at two values of the molecule density and obtain all known tilted phases, including an intermediate one.

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Kirensky Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, 660036, Krasnoyarsk, Russian Federation
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Dynamic and electrooptic parameters of monolayers in ethane adsorbed on graphite / V. G. Podoprigora [et al.] // Phys. Status Solidi B. - 1989. - Vol. 155, Is. 1. - P. 117-125, DOI 10.1002/pssb.2221550110. - Cited References: 17 . - ISSN 0370-1972

РУБ Physics, Condensed Matter

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Доп.точки доступа:
Podoprigora, V. G.; Подопригора, Владимир Георгиевич; Remizov, I. A.; Ремизов, Игорь Анатольевич; Shabanov, V. F.; Шабанов, Василий Филиппович; Shmeleva, L. V.; Шмелева Л. В.
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Sadreev, A. F.
Phase transitions in a system of CH3(CH2)(n-1) self-assembled on the Au(111) crystal surface / A. F. Sadreev, Y. V. Sukhinin // Phys. Rev. B. - 1996. - Vol. 54, Is. 24. - P. 17966-17973, DOI 10.1103/PhysRevB.54.17966. - Cited References: 44 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ORGANIZED MOLECULAR ASSEMBLIES
   ALKYL THIOL MONOLAYERS
   STRUCTURAL CHARACTERIZATION
   DYNAMICS SIMULATION
   DEVILS STAIRCASE
   GOLD SURFACES
   FILMS
   MODEL
   CHAIN
   DIFFRACTION
Аннотация: The n-alkanethiols CH3(CH2)(n-1) on the crystal surface of gold (111) are considered. Couplings between atoms (C, H) of the n-alkanethiols were modelled by the Morse potential, and couplings between the n-alkanethiols and the crystal surface were modelled by 12-3 potentials. Because of symmetry Z(2) of the n-alkanethiols in a tilted state, the system can be reduced to the Ising model on the triangular lattice, the phase diagram of which can be explicitly considered. Depending on the choice of the coupling parameters, the ordered state of the system may form an incommensurate or 2X1 superstructure. The temperatures of the phase transition, equilibrium tilting, twisting, and azimuthal angles are found to depend on the Morse coupling constants.

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Доп.точки доступа:
Sukhinin, Y. V.; Садреев, Алмаз Фаттахович
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10.

The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers / E. A. Kovaleva [et al.] // J. Phys. Chem. Solids. - 2019. - Vol. 134. - P. 324-332, DOI 10.1016/j.jpcs.2019.05.036. - Cited References: 44. - This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation, Russia to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research (RFBR), Russia (Grant No. 16-32-60003 mol_a_dk), Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project: “Quantum chemical modeling of Bychkov-Rashba interfaces based on transition metal compounds and nanoscaled organic fragments” (Project No. 18-43-243011). The authors would like to thank Joint Supercomputer Center of RAS , Moscow; Center of Equipment for Joint Use of Siberian Federal University , Krasnoyarsk; and Information Technology Center, Novosibirsk State University for providing the access to their supercomputers. N.S.M. acknowledges the financial support of the RFBR , through the research project No. 16-32-60003 mol_a_dk. E.A. Kovaleva is grateful to the Foundation for Assistance to Small Innovative Enterprises (FASIE), Russia (Project no. 0033639 ). W.B. and P.A. gratefully acknowledge the financial support of National Research Foundation of Republic of Korea under the Grant No. NRF-2017R1A2B4004440. . - ISSN 0022-3697
Кл.слова (ненормированные):
Transition metal dihalides -- Monolayers -- DFT -- Hubbard correction -- Band structure
Аннотация: Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TMHal2, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (Ueff). Ueff correction essentially affects electronic structure of TMHal2 widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, FeHal2 monolayers tend to form H structure when Ueff correction is included. © 2019 Elsevier Ltd

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Держатели документа:
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Academgorodok, Krasnoyarsk660036, Russian Federation
Tomsk State University, 36 Lenin Prospekt, Tomsk, 634050, Russian Federation

Доп.точки доступа:
Kovaleva, E. A.; Melchakova, I.; Mikhaleva, N. S.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Baek, W.; Pomogaev, V. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.
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