Библиотека института физики им. Л.В. Киренского СО РАН

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Kovaleva E. A., Korshunov M. M., Shabanov V. F.
Заглавие : Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part
Колич.характеристики :7 с
Место публикации : J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст.115454. - ISSN 10106030 (ISSN), DOI 10.1016/j.jphotochem.2023.115454. - ISSN 18732666 (eISSN)
Примечания : Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023)
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Erohin S. V., Churkin V. D., Vnukova N. G., Visotin M. A., Kovaleva E. A., Zhukov V. V., Antipina L. Yu., Tomashevich Ye. V., Mikhlin U. L., Popov M. Yu., Churilov G. N., Sorokin P. B., Fedorov A. S.
Заглавие : Insights into fullerene polymerization under the high pressure: The role of endohedral Sc dimer
Место публикации : Carbon. - 2022. - Vol. 189. - P.37-45. - ISSN 00086223 (ISSN), DOI 10.1016/j.carbon.2021.12.040
Примечания : Cited References: 39. - The authors gratefully acknowledge the financial support of RFBR (Project identifier:18-29-19080). The calculations were performed at supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in making calculations. M.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results as well as Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.D.C. acknowledges the support of RFBR (Project identifier:20-32-90038)
Аннотация: In this work, through the technology of producing endohedral metallofullerene in macroscopic quantities, the process of pressure polymerization of Sc2C2@C82 and their mechanical properties have been investigated in detail using a set of experimental and theoretical methods. The crucial role of endohedral atoms is demonstrated by comparison with pristine fullerenes. It is shown that the embedding of Sc2C2 complex inside a fullerene significantly facilitates the polymerization process which finally leads to the highly rigid material at high pressures.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kholtobina A. S., Kovaleva E. A., Melchakova J., Ovchinnikov S. G., Kuzubov A. A.
Заглавие : Theoretical investigation of the prospect to tailor ZnO electronic properties with VP thin films
Место публикации : Nanomaterials. - 2021. - Vol. 11, Is. 6. - Ст.1412. - ISSN 20794991 (ISSN), DOI 10.3390/nano11061412
Примечания : Cited References: 75. - This research was funded by the Russian Science Foundation, grant number 20-73-00179. The authors would like to thank the Information Technology Centre, Novosibirsk State University for providing access to their supercomputers
Аннотация: The atomic and electronic structure of vanadium phosphide one-to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Melchakova I., Nikolaeva K. M., Kovaleva E. A., Tomilin F. N., Ovchinnikov S. G., Tchaikovskaya O. N., Avramov P. V., Kuzubov A. A.
Заглавие : Potential energy surfaces of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus bigraphene and G-C3N4
Место публикации : Appl. Surf. Sci. - 2021. - Vol. 540. - Ст.148223. - ISSN 01694332 (ISSN), DOI 10.1016/j.apsusc.2020.148223
Примечания : Cited References: 39. - 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 Centre, Novosibirsk State University for providing the access to their supercomputers. Publication was supported by Project FSWM-2020-0033 of Russian Ministry of Science and Education
Аннотация: First-row transition metal (TM) atoms adsorption and migration on nanoporus 2D materials like bigraphene with double vacancies and g-C3N4 as the active sites for TM nanocluster's growth was studied within the framework of density functional theory. Both thermodynamic and kinetic aspects of composite synthesis were discussed. It was found that potential barriers of adatom's migration from bigraphene's outer surface to the interlayer space through the double vacancy are rather low values. High potential barriers of TM migration along the carbon plane prevents TM clusterization due to enhanced chemical activity of double vacancies which gives a possibility to capture the surface adatoms. As was shown for the monolayer graphene, the decrease of vacancies concentration reduces the barrier of adatom migration along the surface while the second graphene sheet in bigraphene stabilizes the structure. The behavior of TM-atom regarding g-CN2 and g-CN1 nanosheets was investigated. Potential energy surfaces were obtained and discussed. The migration barriers were found surmountable that means high probability of migration of TM adatoms to global minima and formation of TM vacancies. Comparison of barriers values with Boltzmann factor demonstrated that just standalone temperature fluctuations cannot initiate structural transitions. The properties of designed structures can be of interest of catalysts and biosensors for biomedical applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sokolov A. Е., Ivanova O. S., Fedorov A. S., Kovaleva E. A., Vysotin M. A., Lin, C-R, Ovchinnikov S. G.
Заглавие : Why the magnetite-gold core-shell nanoparticles are not quite good and how to improve them
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-52-52002]; Ministry of Science and Technology of TaiwanMinistry of Science and Technology, Taiwan [109-2112-M-153-003, 108-2923-M-153-001-MY3]
Место публикации : Phys. Solid State. - 2021. - Vol. 63, Is. 10. - P.1536-1540. - ISSN 1063-7834, DOI 10.1134/S1063783421090365. - ISSN 1090-6460(eISSN)
Примечания : Cited References: 35. - This study was supported by the Russian Foundation for Basic Research, project no. 19-52-52002, and the Ministry of Science and Technology of Taiwan, projects MOST nos. 109-2112-M-153-003 and 108-2923-M-153-001-MY3
Предметные рубрики: IRON-OXIDE NANOPARTICLES
TOTAL-ENERGY CALCULATIONS
STABILITY
DESIGN
Аннотация: The nature of the formation of a chemical bond at the magnetite-gold interface has been studied. The geometric structure and the electronic and magnetic properties of plane layers consisting of magnetite Fe3O4 and gold have been investigated using the DFT-GGA calculation. It has been found that the specific energy and the wetting parameter of the magnetite-gold interface are negative, which leads to the island growth of small Au particles on the Fe3O4 surface. The role of an intermediate thin titanium layer between magnetite and gold has been discussed. The specific energy and wetting parameter of the magnetite-titanium (for thin Ti layers) and magnetite-titanium-gold interfaces are positive. It has been suggested that an intermediate thin titanium layer at the interface between the magnetite nanoparticle surface and the gold layer will make it possible to obtain magnetite nanoparticles with a continuous gold coating.
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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Melchakova I., Kovaleva E. A., Mikhaleva, Natalia S., Tomilin F. N., Ovchinnikov S. G., Kuzubov A. A., Avramov P. V.
Заглавие : External electric field effect on electronic properties and charge transfer in CoI2/NiI2 spinterface
Коллективы : Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [16.1455.2017/PCh]; National Research Foundation of KoreaNational Research Foundation of Korea [NRF-2017R1A2B4004440]; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [18-43-243011]
Место публикации : Int. J. Quantum Chem. - 2020. - Vol. 120, Is. 3. - Ст.e26092. - ISSN 0020-7608, DOI 10.1002/qua.26092. - ISSN 1097-461X(eISSN)
Примечания : Cited References: 27. - Ministry of Education and Science of the Russian Federation, Grant/Award Number: 16.1455.2017/PCh; National Research Foundation of Korea, Grant/Award Number: NRF-2017R1A2B4004440; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science, Grant/Award Number: 18-43-243011
Предметные рубрики: MAGNETIC-PROPERTIES
METAL
EDGE
Аннотация: Electronic structure and spin-related properties of CoI2/NiI2 heterostructure were studied by means of density functional theory. It was shown that the electronic structure at the Fermi level can be characterized by a band gap. The effect of the external electric field on charge transfer and electronic properties of the CoI2/NiI2 interface was investigated, and it was found that band gap width depends on the strength of the applied electric field, switching its nature from semiconducting to a half-metallic one. An easy control of the electronic properties and promising spin-polarized nature of the CoI2/NiI2 spinterface allows the heterostructure to be used in spin-related applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Baek W., Gromilov S. A., Kuklin A. V., Kovaleva E. A., Fedorov A. S., Sukhikh A. S., Hanfland M., Pomogaev V. A., Melchakova I. A., Avramov P. V., Yusenko K. V.
Заглавие : Unique Nanomechanical Properties of Diamond-Lonsdaleite Biphases: Combined Experimental and Theoretical Consideration of Popigai Impact Diamonds
Место публикации : Nano Lett. - 2019. - Vol. 19, Is. 3. - P.1570-1576. - ISSN 1530-6984, DOI 10.1021/acs.nanolett.8b04421. - ISSN 1530-6992(eISSN)
Примечания : Cited References: 38. - The authors thank Dr. Valentin Afanasiev (Sobolev Institute of Geology and Mineralogy, Novosibirsk, Russia) for giving us access to a representative set of impact diamonds from Popigai astrobleme. The authors also acknowledge ID-15B beamline at the European Synchrotron Radiation Facility (ESRF) for providing measurement times and technical support. Dr. Valerio Cerantola (ESRF) is thanked for his kind support with the laser-heating setup. W.B., A.V.K., and P.V.A. acknowledge the National Research Foundation of Republic of Korea for support under grant no. NRF-2017R1A2B4001410.
Предметные рубрики: CARBON
PRESSURES
GRAPHITE
HARDNESS
ORIGIN
Аннотация: For the first time, lonsdaleite-rich impact diamonds from one of the largest Popigai impact crater (Northern Siberia) with a high concentration of structural defects are investigated under hydrostatic compression up to 25 GPa. It is found that, depending on the nature of a sample, the bulk modulus for lonsdaleite experimentally obtained by X-ray diffraction in diamond-anvil cells is systematically lower and equal to 93.3–100.5% of the average values of the bulk moduli of a diamond matrix. Density functional theory calculations reveal possible coexistence of a number of diamond/lonsdaleite and twin diamond biphases. Among the different mutual configurations, separate inclusions of one lonsdaleite (001) plane per four diamond (111) demonstrate the lowest energy per carbon atom, suggesting a favorable formation of single-layer lonsdaleite (001) fragments inserted in the diamond matrix. Calculated formation energies and experimental diamond (311) and lonsdaleite (331) powder X-ray diffraction patterns indicate that all biphases could be formed under high-temperature, high-pressure conditions. Following the equation of states, the bulk modulus of the diamond (111)/lonsdaleite (001) biphase is the largest one among all bulk moduli, including pristine diamond and lonsdaleite.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Melchakova I., Mikhaleva N. S., Tomilin F. N., Ovchinnikov S. G., Baek W., Pomogaev V. A., Avramov P. V., Kuzubov A. A.
Заглавие : The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers
Место публикации : J. Phys. Chem. Solids. - 2019. - Vol. 134. - P.324-332. - ISSN 00223697 (ISSN), DOI 10.1016/j.jpcs.2019.05.036
Примечания : 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.
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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chepkasov I. V., Visotin M. A., Kovaleva E. A., Manakhov A. M., Baidyshev V. S., Popov Z. I.
Заглавие : Stability and electronic properties of PtPd nanoparticles via MD and DFT calculations
Коллективы : Russian Foundation for Basic Research (RFBR) [17-42-190308-r]; Foundation for Assistance to Small Innovative Enterprises (FASIE) [0033625, 0033639]; Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University) [16.1455.2017/PCh]
Место публикации : J. Phys. Chem. C. - 2018. - Vol. 122, Is. 31. - P.18070-18076. - ISSN 1932-7447, DOI 10.1021/acs.jpcc.8b04177
Примечания : Cited References: 62. - The authors are grateful to Vladislav A. Kalyuzhny for the assistance with the computational resources. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The work was supported by the Russian Foundation for Basic Research (RFBR no. 17-42-190308-r) and Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033625). E.A.K. would also like to thank the Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University, grant no. 16.1455.2017/PCh) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033639).
Предметные рубрики: OXYGEN REDUCTION REACTION
CORE-SHELL NANOPARTICLES
GAS-PHASE
Аннотация: The structural as well as electronic properties of PtPd nanoparticles (NPs) were investigated by using molecular dynamics simulations and density functional theory calculations. A wide range of NPs of different sizes (from 1.5 to 4 nm), structures (core–shell, alloy, Janus), and compositions were taken into consideration. It was shown that PtPd NPs of less than ∼2.0 nm are prone to structural transformations to icosahedral (Ih) shape, regardless of their initial structure and composition. On the other hand, for NPs of size ∼2.5 nm, the increase of temperature up to 700–900 K leads to structural changes only for compositions close to 40% Pt, which corresponds to energetic minimum for Pt@Pd NPs. The Ih form of Pd@Pt NPs with monolayer thickness of Pt on the surface appears to have the most negatively charged surface which makes this kind of NPs the best candidate for catalysis application.
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