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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lykhin A. O., Novikova G. V., Kuzubov A. A., Staloverova N. A., Sarmatova N. I., Varganov S. A., Krasnov P. O.
Заглавие : A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study
Коллективы : RFBR [14-03-31, 170 MOJI_a]
Место публикации : J. Coord. Chem.: Taylor & Francis, 2014. - Vol. 67, Is. 16. - З2783-2794. - ISSN 0095-8972, DOI 10.1080/00958972.2014.938065. - ISSN 1029-0389
Примечания : Cited References: 48. - The reported study was supported by RFBR, research project No. 14-03-31, 170 MOJI_a and Krasnoyarsk regional fund for supporting scientific and technological activities. We thank the Center for Equipment Joint Use of the Siberian Federal University. We are grateful to the HPC Research Departments of Siberian Federal University and Moscow University Supercomputing Center (SKIF MSU "Chebyshev") for the access to the high-performance computer clusters.
Предметные рубрики: BETA-LACTAM ANTIBIOTICS
TERNARY COMPLEX
METAL-COMPLEXES
BASIS-SETS
3 DECADES
RESISTANCE
COPPER(II)
CEPHALOSPORINS
EVOLUTION
1ST-ROW
Ключевые слова (''Своб.индексиров.''): ceftriaxone lead(ii) complex--dft--ir spectroscopy--tga--antibacterial screening
Аннотация: A Pb(II) complex with ceftriaxone (H2Ceftria) antibiotic was synthesized by reaction of ceftriaxone disodium salt (hemi)heptahydrate with lead nitrate in water–ethanol medium. The complex was characterized on the basis of complexometric titration, spectrophotometric and thermogravimetric analyses, capillary electrophoresis, IR, Raman and UV–vis spectroscopies, and density functional theory calculations. Pb(II) is five-coordinate with distorted square pyramidal geometry. The coordination of Ceftria2− to Pb(II) occurs through N and O of the triazine, lactam carbonyl, carboxylate, and amine groups. The antibacterial activity study showed that Klebsiella pneumoniae is resistant to [Pb(Ceftria)]·3H2O. The antibacterial activity of [Pb(Ceftria)]·3H2O against Staphylococcus aureus is reduced compared with ceftriaxone. In contrast, the antibacterial activity of [Pb(Ceftria)]·3H2O against Escherichia coli is 28% higher than that of ceftriaxone antibiotic.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Eremkin E. V., Krasnov P. O., Gerasimov V. S., Agren H., Polyutov S. P.
Заглавие : A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene
Колич.характеристики :13 с
Место публикации : J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст.044117. - ISSN 00219606 (ISSN), DOI 10.1063/5.0178247. - ISSN 10897690 (eISSN)
Примечания : Cited References: 61. - This study was funded by the Ministry of Science and High Education of Russian Federation, Project No. FSRZ-2023-0006. The calculations of CTPs in specific NP–graphene complexes were performed within the RSF Grant No. 23-12-20007 and the Krasnoyarsk Territorial Foundation for Support of Scientific and R & D Activities, Agreement No. 256. H. Ågren was supported by the Swedish Science Research Council on Contract No. 2022-03405
Аннотация: Metal nanoparticle (NP) complexes lying on a single-layer graphene surface are studied with a developed original hybrid quantum–classical theory using the Finite Element Method (FEM) that is computationally cheap. Our theory is based on the motivated assumption that the carrier charge density in the doped graphene does not vary significantly during the plasmon oscillations. Charge transfer plasmon (CTP) frequencies, eigenvectors, quality factors, energy loss in the NPs and in graphene, and the absorption power are aspects that are theoretically studied and numerically calculated. It is shown the CTP frequencies reside in the terahertz range and can be represented as a product of two factors: the Fermi level of graphene and the geometry of the NP complex. The energy losses in the NPs are predicted to be inversely dependent on the radius R of the nanoparticle, while the loss in graphene is proportional to R and the interparticle distance. The CTP quality factors are predicted to be in the range ~ 10 – 100. The absorption power under CTP excitation is proportional to the scalar product of the CTP dipole moment and the external electromagnetic field. The developed theory makes it possible to simulate different properties of CTPs 3–4 orders of magnitude faster compared to the original FEM or the finite-difference time domain method, providing possibilities for predicting the plasmonic properties of very large systems for different applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Tomilin F. N., Fedorov A. S., Tolstaya A. V.
Заглавие : Calculating the energy of vacancies and adatoms in a hexagonal SiC monolayer
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1091-1095. - ISSN 0036-0244, DOI 10.1134/S0036024412070138
Примечания : Cited References: 21
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
ELECTRONIC-PROPERTIES
ABSORPTION-SPECTRA
Ключевые слова (''Своб.индексиров.''): silicon carbide--defects--adatoms--density functional method
Аннотация: It is noted that the development of semiconductor SiC-electronics is prevented by a low quality of grown silicon carbide single crystals. It is found that structural defects of a substrate penetrating into an epitaxial layer upon subsequent homoepitaxial growth can considerably degrade a device's characteristics. We investigate the effect of the deformation of a hexagonal SiC monolayer on vacancy stability and material properties, and study the processes of silicon and carbon adatom migration over a surface of SiC.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikov T. A., Popov M. A.
Заглавие : Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes
Коллективы : Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
Место публикации : Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P.679-683. - ISSN 1990-7931, DOI 10.1134/S1990793109040289
Примечания : Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a.
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
TEMPERATURE
TRANSITION
DYNAMICS
METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Krasnov P. O.
Заглавие : Characterization of LSMO/C60 spinterface by first-principle calculations
Место публикации : Org. Electron.: Phys. Mater. Appl.: Elsevier, 2016. - Vol. 37. - P.55-60. - ISSN 15661199 (ISSN), DOI 10.1016/j.orgel.2016.06.021
Примечания : Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Ключевые слова (''Своб.индексиров.''): c60--lsmo--spinterface--dft--magnetic ordering
Аннотация: Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Eremkin E. V., Krasnov P. O., Agren H., Polyutov S. P.
Заглавие : Charge-transfer plasmons of complex nanoparticle arrays connected by conductive molecular bridges
Место публикации : Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 32. - P.19531-19540. - ISSN 14639076 (ISSN), DOI 10.1039/d2cp01811j
Примечания : Cited References: 43. - The work is supported (ASF, EVE, POK, and SPP) by the Russian Science Foundation (project no. 18-13-00363)
Аннотация: Charge-transfer plasmons (CTP) in complexes of metal nanoparticles bridged by conductive molecular linkers are theoretically analysed using a statistic approach. The applied model takes into account the kinetic energy of carriers inside the linkers including its dissipation and the Coulomb energy of the charged nanoparticles. The plasmons are statistically investigated for systems containing a large number of complexes of bridged nanoparticles of realistic sizes generated using a simplified molecular dynamics algorithm, where the geometries of the complexes are dependent on the rate of connection of the linkers with the nanoparticles. As illustrated, the distribution of CTP frequencies in the generated nanoparticle complexes is very inhomogeneous. It has a narrow peak, corresponding to CTP plasmons in dimers, and two broad peaks, corresponding mainly to low and high-frequency oscillations in chains of connected nanoparticles. It is found that in general the plasmon frequencies depend inversely on the value of the complex dipole moment of the plasmon oscillation, where the assumption follows that low-frequency plasmons will be more efficiently excited in an external electromagnetic field. To calculate the CTP energy absorption in this field two model modifications are proposed: a system-external electromagnetic field interaction model and a simplified broadening plasmon peak model where the plasmons are calculated at first without damping and where the delta-shaped oscillation peaks are broadened then due to the damping. It is demonstrated that both modifications lead to a wide and almost monotonic absorption in the IR region for all generated systems containing a large number of bridged nanoparticles due to the presence of a large number of CTPs in this region.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Krasnov P. O., Visotin M. A., Tomilin F. N., Polyutov S. P., Ågren H.
Заглавие : Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory
Место публикации : J. Chem. Phys. - 2019. - Vol. 150, Is. 24. - Ст.244125. - ISSN 0021-9606, DOI 10.1063/1.5131734. - ISSN 1089-7690(eISSN)
Примечания : Cited References: 56. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363.
Аннотация: We analyze a new type of plasmon system arising from small metal nanoparticles linked by narrow conductive molecular bridges. In contrast to the well-known charge-transfer plasmons, the bridge in these systems consists only of a narrow conductive molecule or polymer in which the electrons move in a ballistic mode, showing quantum effects. The plasmonic system is studied by an original hybrid quantum-classical model accounting for the quantum effects, with the main parameters obtained from first-principles density functional theory simulations. We have derived a general analytical expression for the modified frequency of the plasmons and have shown that its frequency lies in the near-infrared (IR) region and strongly depends on the conductivity of the molecule, on the nanoparticle–molecule interface, and on the size of the system. As illustrated, we explored the plasmons in a system consisting of two small gold nanoparticles linked by a conjugated polyacetylene molecule terminated by sulfur atoms. It is argued that applications of this novel type of plasmon may have wide ramifications in the areas of chemical sensing and IR deep tissue imaging.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Savchenko V., Ekholm V., Brumboiu I. E., Norman P., Pietzsch A., Fohlisch A., Rubensson J. -E., Grasjo J., Bjorneholm O., Sathe C., Dong M., Schmitt T., McNally D., Lu X., Krasnov P. O., Polyutov S. P., Gel'mukhanov F., Odelius M., Kimberg V.
Заглавие : Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
Место публикации : J. Chem. Phys. - 2021. - Vol. 154, Is. 21. - Ст.214304. - ISSN 00219606 (ISSN), DOI 10.1063/5.0049966
Примечания : Cited References: 64. - This work was supported by the Swedish Research Council (Grant Nos. 2019-03470, 2018-4343, and 2017-06419) and the Russian Science Foundation (Project No. 16-12-10109). M.O. acknowledges financial support from the Carl Tryggers Foundation (Grant CTS18:285) and the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 860553. F.G. acknowledges the support from the Helmholtz Virtual Institute VI419 “Dynamic Pathways in Multidimensional Landscapes.” The research work of V.S. was partially funded by a Swedish Institute scholarship. The synchrotron experiments were performed at the ADRESS beamline of the Swiss Light Source at the Paul Scherrr Institut (PSI). The work at PSI was supported by the Swiss National Science Foundation through the NCCR MARVEL and the Sinergia project “Mott Physics Beyond the Heisenberg (MPBH) model” (SNSF Research Grant Nos. CRSII2:141962 and CRSII2:1607651). The research leading to these results received funding from the European Community’s Seventh Framework Programme (No. FP7/2007–2013) under Grant Agreement No. 290605 (COFUND: PSIFELLOW). The calculations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973
Аннотация: A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states. The theoretical simulations for the monomer and two different forms of the dimer are compared against high-resolution experimental data for pure liquid acetic acid. We show that the theoretical model based on a dimer describes the hydrogen bond formation in the liquid phase well and that this bond formation sufficiently alters the RIXS spectra, allowing us to trace these effects directly from the experiment. Multimode vibrational dynamics is accounted for in our simulations by using a hybrid time-dependent stationary approach for the quantum nuclear wave packet simulations, showing the important role it plays in RIXS.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Krasnov P. O., Milyutina Y. M.
Заглавие : Exited electronic states of porphyrin-fullerene dyads with different type of bonding
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts/ предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P.34
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krasnov P. O., Eliseeva N. S., Kuzubov A. A.
Заглавие : Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 1. - P.80-84. - ISSN 1063-7761, DOI 10.1134/S1063776111160059. - ISSN 1090-6509
Примечания : Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
NANOTUBES
TRANSITION
ENERGY
TEMPERATURE
EXCHANGE
DYNAMICS
METALS
C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.
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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikova T. A.
Заглавие : Theoretical study of interaction of transfer metals (Co, Fe) with Si (001) surface
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : Workshop "Trends in Nanomechanics and Nanoengineering": book of abstracts/ предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P.15
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Krasnov P. O., Lykhin A. O., Tikhonova L. V.
Заглавие : Ni-doping effect of Mg(0 0 0 1) surface to use it as a hydrogen storage material
Место публикации : J. Alloys Compd.: Elsevier Science, 2014. - Vol. 609. - P.93-99. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2014.04.160. - ISSN 1873-4669
Примечания : Cited References: 38
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
METAL-HYDRIDES
SADDLE-POINTS
MAGNESIUM
Mg
TRANSITION
Pd
Ключевые слова (''Своб.индексиров.''): hydrogen absorbing materials--intermetallics--diffusion--dft--mg-based hydride
Аннотация: A detailed study of Ni-doped Mg(0 0 0 1) surface performed by PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) is presented in this work. Structural and electronic properties of magnesium surface interaction with nickel for the purpose of such compounds use for creation of hydrogen storage matrixes were investigated here. Choice of the PBE functional was caused by the good accordance of its prediction of the cell parameters with experimental results. It was shown that Ni atoms prefer to substitute for Mg atoms. Using NEB method, the diffusion barrier was calculated, and the most probable reaction path was established. In particular, when the Ni atom dopes the magnesium surface, it can migrate to the bulk and substitute for Mg in subsurface layers. Also a possibility of nickel cluster formation on clean surface of magnesium was examined. The kinetic factors hinder the movement of the nickel atoms to each other and make problematic the formation of clusters. The studies presented here showed that the diffusion barriers of the nickel atom migration from the cluster on the surface to the bulk of magnesium are 1.179 eV and 1.211 eV for the forward and reverse reactions, respectively. Therefore an improvement of the hydrogenation properties of Ni-doped magnesium surface depends on deposition not of the individual atoms, but their clusters. Hydrogenation of Ni cluster doping the magnesium surface was investigated. Initially Kubas complexes arise on the Ni cluster with hydrogen–hydrogen bond lengths equal to 0.80–0.87 Å. Next the cluster needs to be saturated by hydrogen atoms to allow them later to migrate from cluster to magnesium.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikova T. A., Popov M. N., Artyushenko P. V.
Заглавие : Peculiarities of the decoration of carbon nanotubes with transition metal atoms
Место публикации : Russ. J. Phys. Chem. B: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 5, Is. 1. - P163-167. - ISSN 1990-7931, DOI 10.1134/S1990793111010076
Примечания : Cited References: 12. - The authors thank Interdepartmental Supercomputer Center, Russian Academy of Sciences, for the possibility of using a cluster computer, and Siberian Federal University for providing a supercomputer, on which quantum-chemical calculations were performed. This work was financially supported by the Analytic Departmental Special-Purpose Program "The Development of the Scientific Potential of the Higher School (2009-2010)" (project no. 2.1.1/2584).
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
SURFACE
ENERGY
Ключевые слова (''Своб.индексиров.''): carbon nanotubes--decoration--transition metal atoms--carbon nanotubes--decoration--transition metal atoms
Аннотация: Carbon nanotubes decorated with transition metal, in particular, scandium, titanium, and vanadium, atoms offer promise for use in various applied science fields. We report the results of quantum-chemical calculations of the structure of the metallic layer of atoms of these metals coating the surface of (9, 0) and (10, 0) carbon nanotubes. It was shown that uniform one-layer coating by scandium and titanium could form on nanotubes with diameters no less than the diameter of (10, 0) nanotubes. Vanadium atoms could not uniformly cover nanotubes irrespective of their diameters.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Tomilin F. N., Fedorov A. S., Tolstaya A. V.
Заглавие : Possibility of a 2D SiC monolayer formation on Mg(0001) and MgO(111) substrates
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2013. - Vol. 87, Is. 8. - P.1332-1335. - ISSN 0036-0244, DOI 10.1134/S0036024413080141
Примечания : Cited References: 25
Предметные рубрики: AB-INITIO
THIN-FILMS
NANOTUBES
ENERGY
Ключевые слова (''Своб.индексиров.''): silicon carbide monolayer--density functional theory
Аннотация: The geometrical characteristics of a 2D SiC monolayer on Mg(0001) and MgO(111) plates regarded as potential materials for growing two-dimensional silicon carbide were studied. The most favorable positions of the atoms of 2D SiC on the substrates were determined. In the 2D SiC/Mg(0001) system, unlike in 2D SiC/MgO(111), the deviation of the carbon atom from the silicon carbide monolayer was insignificant (0.08 ). Consequently, magnesium can be used as a substrate for growing two-dimensional silicon carbide. The use of MgO(111) is not recommended because of a significant distortion of the 2D SiC surface.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Anan'eva Y. E., Fedorov A. S., Tomilin F. N., Krasnov P. O.
Заглавие : Quantum-chemical calculations on the stability and mobility of vacancies in graphene
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1088-1090. - ISSN 0036-0244, DOI 10.1134/S0036024412070126
Примечания : Cited References: 18
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
POINTS
METALS
LAYERS
Ключевые слова (''Своб.индексиров.''): graphene--defects--quantum-chemical simulation--deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Krasnov P.O., Visotin M. A., Ågren H.
Заглавие : Study of plasmons and thermoelectric properties of nanoparticles connected by thin conductive bridges
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials, Азиатская школа-конференция по физике и технологии наноструктурированных материалов
Место публикации : The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials: Proceedings. - VLadivostok: Dalnauka Publishing, 2020. - Ст.VI.30.03o. - P.168. - ISBN 978-5-8044-1698-1
Примечания : This study was supported by the Russian Science Foundation, project no. 16-13-00060.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Slabko V.V., Volova T.G., Shishatskaya E.I., Kuzubov A.A., Krasnov P.O.
Заглавие : Surface modification of bioresorbable polymer scaffolds by laser treatment
Место публикации : Biophysics. - 2010. - Vol. 55, Is. 2. - С. 234-238. - ISSN 00063509 (ISSN), DOI 10.1134/S0006350910020120
Ключевые слова (''Своб.индексиров.''): hydrophilicity--laser irradiation--microbial biocompatible and biodegradable polymers--polyhydroxybuturate--surface properties
Аннотация: The effect of laser irradiation on the properties of the surface of films prepared from a bioresorbable polymer poly(hydroxybuturate) has been studied. To determine the spectral region of the polymer optimal for the effective action of radiation on electron molecular bonds, theoretical investigations have been performed, which have shown that, for modifying the surface of PHB scaffolds, it is expedient to use a vacuum laser at a wavelength of 160 nm. Using laser irradiation at a power from 3 to 30 W, a series of films with modified surface, from roughnesses to perforations, have been obtained. The microstructure and properties of the film surface depending on the mode of irradiation have been examined, and conditions have been found under which the contact marginal angles of film wetting with water can be decreased to 50° (compared with 76-80° in starting products). Thus, conditions of laser treatment of PHB scaffolds have been theoretically substantiated and experimentally realized that provide a beneficial effect on the properties of the surface without destroying the structure of the material. © 2010 Pleiades Publishing, Ltd.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Kuklin A. V., Kovaleva E. A., Kholtobina A. S.
Заглавие : Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg2Ni
Место публикации : Phys. Solid State: Pleiades Publishing, 2014. - Vol. 56, Is. 10. - P.2035-2042. - ISSN 1063-7834, DOI 10.1134/S1063783414100187. - ISSN 1090-6460
Примечания : Cited References: 30
Предметные рубрики: STORAGE MATERIAL Mg2NiH4
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
TEMPERATURE STRUCTURE
SADDLE-POINTS
ALLOYS
TRANSITION
MAGNESIUM
Аннотация: The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H-2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Tomilin F. N., Fedorov A. S., Lykhin A. O.
Заглавие : Theoretical investigation of the atomic and electronic structure of LixBC3 intercalated compounds
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 6. - P.1018-1021. - ISSN 1063-7761, DOI 10.1134/S1063776112040103
Примечания : Cited References: 23
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
BC3
TRANSITION
CARBON
Аннотация: LixBC3 intercalated compounds with various configurations are studied for their possible application as electrode materials for lithium current sources. For this purpose, the band structure and the density of states were calculated for each structure, and energy stability and possible deformations due to a change in the unit cell volume during intercalation are investigated.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Eliseeva N. S., Tomilin F. N., Fedorov A. S., Krasnov P. O.
Заглавие : Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface
Коллективы : Russian Foundation for Basic Research [12-02-31417mol_a_2012]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 56, Is. 2. - P.229-234. - ISSN 1063-7834, DOI 10.1134/S1063783414020164. - ISSN 1090-6460
Примечания : Cited References: 27. - This study was supported by the Russian Foundation for Basic Research (project no. 12-02-31417mol_a_2012).
Предметные рубрики: NANOCRYSTALLINE VANADIUM NITRIDE
INITIO MOLECULAR-DYNAMICS
1ST-PRINCIPLES
COATINGS
Аннотация: The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for the VN(111) monolayer have been calculated. It has been concluded based on the densities of states for the VN monolayer on the MgO surface that this structure exhibits properties of a diluted magnetic semiconductor.
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