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Каталог книг и брошюр библиотеки ИФ СО РАН

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : SYSOEV A. M.
Заглавие : ELECTROSTRICTION, DIELECTRIC AND PIEZOELECTRIC NONLINEARITY OF KDP CRYSTALS
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1992. - Vol. 34, Is. 9. - P2874-2881. - ISSN 0367-3294
Примечания : Cited References: 32
Предметные рубрики: FERROELECTRIC PHASE-TRANSITIONS
ELECTROMECHANICAL COEFFICIENTS
ROCHELLE SALT
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhou J., Xia Z., Molokeev M. S., Zhang X., Peng D., Liu Q.
Заглавие : Composition design, optical gap and stability investigations of lead-free halide double perovskite Cs2AgInCl6
Место публикации : J. Mater. Chem. A: Royal Society of Chemistry, 2017. - Vol. 5, Is. 29. - P.15031-15037. - ISSN 20507488 (ISSN), DOI 10.1039/c7ta04690a
Примечания : Cited References: 42. - The present work was supported by the National Natural Science Foundation of China (Grants 91622125 and 51572023), Natural Science Foundations of Beijing (2172036), and Fundamental Research Funds for the Central Universities (FRF-TP-16-002A3). XZ acknowledges the support from the National Key Research and Development Program of China Grant No. 2016YFB0700700.
Ключевые слова (''Своб.индексиров.''): crystal growth--design for testability--energy gap--optical properties--perovskite--perovskite solar cells--solar absorbers--solar cells--structural design--band gap engineering--direct-gap semiconductor--environmentally benign--hydrothermal crystal growth--hydrothermal reaction--optoelectronic applications--rock salt structures--solar cell absorbers--crystal structure
Аннотация: The discovery of lead-free double perovskites provides a feasible way of searching for air-stable and environmentally benign solar cell absorbers. Herein we report the design and hydrothermal crystal growth of double perovskite Cs2AgInCl6. The crystal structure, morphology related to the crystal growth habit, band structure, optical properties, and stability are investigated in detail. This perovskite crystallized in a cubic unit cell with the space group Fm3m and is composed of [AgCl6] and [InCl6] octahedra alternating in a ordered rock-salt structure, and the as-obtained crystal size is dependent on the hydrothermal reaction time. Cs2AgInCl6 is a direct gap semiconductor with a wide band gap of 3.23 eV obtained experimentally and 3.33 eV obtained by DFT calculation. This theoretically predicted and experimentally confirmed optical gap is a prototype of the band gaps that are direct and optically allowed except at the single high-symmetry k-point, which didn't raise interest before but have potential applications in future technologies. Cs2AgInCl6 material with excellent moisture, light and heat stability shows great potential for photovoltaic and other optoelectronic applications via further band gap engineering. © 2017 The Royal Society of Chemistry.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Atuchin V. V.
Заглавие : Two salts and the salt cocrystal of ciprofloxacin with thiobarbituric and barbituric acids: The structure and properties
Место публикации : J. Phys. Org. Chem. - 2018. - Vol. 31, Is. 3. - Ст.e3773. - ISSN 08943230 (ISSN), DOI 10.1002/poc.3773
Примечания : Cited References: 58. - The study was performed within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017 to 2019. The reported study was funded by RFBR according to research projects 16-52-48010 and 17-52-53031. The X-ray data from single crystals were obtained with the use of the analytical equipment from the SB RAS Krasnoyarsk Center of collective use.
Ключевые слова (''Своб.индексиров.''): barbituric and thiobarbituric acids--ciprofloxacin--infrared spectroscopy--salt cocrystal--thermal stability--x-ray diffraction
Аннотация: Ciprofloxacin (CfH, C17H18FN3O3) crystallizes with 2-thiobarbituric (H2tba) and barbituric acid (H2ba) in the aqueous solution to yield salt CfH2(Htba)·3H2O (1), salt cocrystal CfH2(Hba)(H2ba)·3H2O (2), and salt CfH2(Hba)·H2O (3). The compounds are structurally characterized by the X-ray single-crystal diffraction. The numerous intermolecular hydrogen bonds N–H⋯O and O–H⋯O formed by water molecules, Htba−/Hba− and CfH2+ ions, and H2ba molecules stabilize the crystal structures of 1 to 3. Hydrogen bonds form a 2D plane network in the salts of 1 and 3 and a 3D network in the salt cocrystal of 2. There are different π-π interactions in 1 to 3. The compounds have been characterized by powder X-ray diffraction, thermogravimetry/differential scanning calorimetry, and Fourier transform infrared spectroscopy. The compounds dehydration ends at 130°C to 150°C, and their oxidative decomposition is observed in the range of 250°C to 275°C.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Novel 1,3-diethyl-2-thiobarbiturates of 2,2′-bipyridine and 1,10-phenanthroline: Synthesis, crystal structure and thermal stability
Место публикации : J. Mol. Struct. - 2018. - Vol. 1171. - P.488-494. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2018.06.035
Примечания : Cited References: 43. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017–2019 and RFBR according to research projects 17-52-53031. X-ray data from single crystals were obtained with using the analytical equipment of Baikal Center of collective use of SB RAS and with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS.
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--1,10-phenanthroline--2,2′-bipyridine--salt--salt co-crystal--infrared spectroscopy--thermal stability
Аннотация: Co-crystallization of 1,3-diethyl-2-thiobarbituric acid (HDetba) with 2,2′-bipyridine (Bipy) and 1,10-phenanthroline (Phen) results in preparing a salt co-crystal, BipyH(Detba)(HDetba) (1), and the salt, PhenH(Detba)·H2O (2). The compounds are characterized by single–crystal and powder X–ray diffraction and TG-DSC. The nitrogen atoms of BipyH+ adopt a cis conformation and the N–C–C–N torsion angle is −17.3(1)º. There are six intermolecular hydrogen bonds O–H⋯O, N–H⋯O, C–H⋯O and C–H⋯S in (1) which form a 2D plane network. One Detba– ion and one HDetba molecule form a pair by means of O–H⋯O hydrogen bonds. Detba− anions in (2) do not form dimers, they are connected by N–H⋯O, C–H⋯S, and C–H⋯O hydrogen bonds only with PhenH+ cations and water molecules which form a 3D net. Different π−π interactions between the rings are found in (1)−(2).
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K.
Заглавие : Crystal Structure and Properties of Levofloxacinium 2-Thiobarbiturate Trihydrate
Коллективы : Ministry of Education and Science of the Russian Federation [4.7666.2017/BCh]
Место публикации : J. Struct. Chem. - 2018. - Vol. 59, Is. 3. - P.646-651. - ISSN 0022-4766, DOI 10.1134/S0022476618030204. - ISSN 1573-8779(eISSN)
Примечания : Cited References: 20. - The work was performed within the State Task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University for 2017-2019 (4.7666.2017/BCh).
Предметные рубрики: CIPROFLOXACIN
MONOHYDRATE
QUINOLONE
ACID
Ключевые слова (''Своб.индексиров.''): levofloxacin--2-thiobarbituric acid--salt--crystal structure--absolute--structure--thermal stability--ir spectrum
Аннотация: The structure of levofloxacinium 2-thiobarbiturate trihydrate LevoH 2 + Htba–·3H2O (I) (LevoH is levofloxacin, H2tba is 2-thiobarbituric acid) is determined (CIF file CCDC No. 1547466); its thermal decomposition and IR spectrum are studied. The crystals of I are triclinic: a = 8.670(1) Å, b = 9.605(1) Å, c = 15.786(2) Å, α = 89.144(5)°, β = 88.279(5)°, γ = 76.068(5)°, V = 1275.4(3) Å3, space group P1, Z = 2. The unit cell of I contains two LevoH 2 + ions, two Htba– ions, and six H2O molecules. The absolute structure of the crystal and the configuration of the chiral center in a levofloxacin molecule S are determined. Experiments for generating the second optical harmonics gave a positive result. Intermolecular hydrogen bonds (HBs) N–H···O and O–H···O in I form a bilayer system along the ab diagonal with hydrophilic moieties within a layer and hydrophobic moieties directed outward. The structure is stabilized by multiple HBs and the π–π interaction between the Htba–and LevoH 2 + ions and between the LevoH 2 + ions.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grishina S., Kodera P., Uriarte L. M., Dubessy J., Oreshonkov A. S., Goryainov S., Simko F., Yakovlev I., Roginskii E. M.
Заглавие : Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy
Место публикации : Chem. Geol. - 2018. - Vol. 493. - P.532-543. - ISSN 00092541 (ISSN), DOI 10.1016/j.chemgeo.2018.07.017
Примечания : Cited References: 52. - The manuscript was greatly benefited from revisions of Dr. Matthew Steele-MacInnis and anonymous Reviewer. The authors are grateful to Dr. Sharigin V. for providing the sample and photograph of the chloride segregation from Udachnaya-East pipe, Dr. Mazurov M.P. for providing apatite and forsterite samples and Dr. Polozov A. for drawing the map. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. This work is financially supported by the Russian Foundation for Basic Research (grants 15-05-09345 , 18-05-00682 ) and VEGA grant 1/0560/15.
Ключевые слова (''Своб.индексиров.''): polymorphs cacl2--raman spectra--magma-salt interaction--chlorocalcite--daughter mineral--ab initio calculations
Аннотация: Anhydrous chlorides - CaCl2, and KCaCl3 (chlorocalcite) were identified as mineral inclusions in halite from the Siberian Large Igneous Province at the contact of magmatic intrusions and evaporates. Chlorocalcite was also found as daughter mineral in polyphase hypersaline inclusions. While Raman spectra of KCaCl3 (chlorocalcite) in natural inclusions are similar to spectra of synthetic analogue, the Raman spectra of natural CaCl2 do not correspond to the published Raman spectra of synthetic CaCl2. Simulations of Raman spectra using ab initio density-functional theory (DFT) allowed us to calculate the spectra of individual polymorphs of CaCl2 and to discriminate anhydrous CaCl2 phases in natural inclusions and synthetic CaCl2. In the spectrum of the Pbcn polymorph of CaCl2 twelve different peaks could be identified at 74, 95, 99, 107, 124, 158, 164, 179, 212, 236, 244, 256 cm−1 in contrast to five peaks in the spectrum of the Pnnm polymorph of CaCl2 at 115, 157, 160, 211 and 252 cm−1. Naturally occurring CaCl2 in inclusions in halite consist of Pbcn polymorph only, which probably results from a mechanical stress on cooling from magmatic to ambient temperatures. However, the Raman spectra of the synthetic CaCl2 corresponds to the Pnnm phase with small contributions of the Pbcn phase. Raman spectra of synthetic KCaCl3 with main peaks at 58, 67, 90, 97, 133, 139, 147, 193 cm−1 agrees well with the spectra of chlorocalcite in the natural inclusions. Positions of each atom in the KCaCl3 structure were refined using the density-functional theory. There are no imaginary phonon modes for the optimized structure, indicating that the structure of KCaCl3 is stable. Calculated Raman spectrum is in a good agreement with the Raman spectrum of synthetic and natural KCaCl3 samples.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Кузьменок Н. М., Михалёнок С. Г., Орёл А. С., Shevchuk M. O., Bezborodov V. S., Крахалев, Михаил Николаевич, Сутормин, Виталий Сергеевич, Прищепа, Оксана Олеговна, Жаркова Г. М., Zyryanov V. Ya.
Заглавие : Синтез органилтрифенилфосфоний галогенидов, четвертичных аммонийных солей и исследование их применения в качестве сурфактантов, растворимых в жидких кристаллах
Место публикации : Жидк. кристаллы и их практич. использ. - 2020. - Т. 20, № 1. - С. 6-18. - ISSN 1991-3966, DOI 10.18083/LCAppl.2020.1.6; Liq. Cryst. Appl.
Примечания : Библиогр.: 18. - Работа выполнена частично при финансировании по проекту междисциплинарных интеграционных исследований СО РАН.
Аннотация: Синтезированы четвертичные аммонийные соли и органилтрифенилфосфоний галогениды, ионы которых могут оказывать ориентирующее воздействие на жидкие кристаллы. Исследована растворимость полученных соединений в нематическом жидком кристалле – 4-пентил-4'-цианобифениле (5ЦБ). Показано, что две аммонийные соли не только растворяются в нематике, но и диссоциируют на ионы. При этом анионы, перемещаясь в электрическом поле, способны модифицировать граничные условия, что открывает возможность использования данных соединений для ионно-сурфактантного метода управления жидкокристаллическими материалами.Quaternary ammonium salts and organotriphenylphosphonium halides have been synthesized. Their ions can have an orienting effect on liquid crystals. The solubility of the obtained compounds in the nematic liquid crystal - 4-cyano-4'-pentylbiphenyl (5CB) has been studied. It was shown that two ammonium salts both dissolve in the nematic and also dissociate into ions. At that, the anions moving in electric field can modify the boundary conditions. This fact allows using these compounds for the ion-surfactant method of controlling liquid crystal materials.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grishina, Svetlana, Kodera, Peter, Goryainov, Sergey, Oreshonkov A. S., Seryotkin, Yurii, Simko, Frantisek, Polozov, Alexander G.
Заглавие : Application of Raman spectroscopy for identification of rinneite (K3NaFeCl6) in inclusions in minerals
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [18-05-00682]; European Regional Development FundEuropean Union (EU) [ITMS 26240220086]; Vedecka Grantova Agentura MSVVaS SR a SAV [1/0313/20]
Место публикации : J. Raman Spectrosc. - 2020. - Vol. 51, Is. 12. - P.2505-2516. - ISSN 0377-0486, DOI 10.1002/jrs.6005. - ISSN 1097-4555(eISSN)
Примечания : Cited References: 55. - Russian Foundation for Basic Research, Grant/Award Numbers: 18-05-00682, 18-05-00682; European Regional Development Fund, Grant/Award Number: ITMS 26240220086; Vedecka Grantova Agentura MSVVaS SR a SAV, Grant/Award Number: 1/0313/20
Предметные рубрики: SALT MELT
IRON
DEPOSIT
FLUIDS
TRANSFORMATIONS
FERRIHYDRITE
Аннотация: Solid daughter phases in fluid and salt melt inclusions in minerals provide important clues to characterization of mineral‐forming processes. The analysis of the fluid inclusions often requires the exposure of the daughter minerals. Rinneite (K3NaFeCl6), which is a hygroscopic mineral, decomposes in air and cannot thus be identified by conventional methods. A combined approach has been applied for investigation of synthetic and natural rinneite to acquire its diagnostic Raman spectrum for a nondestructive identification. We used natural rinneite inclusions in halite, suitable for applying a complex of methods, to clear up the reference spectrum. Improved high‐resolution X‐ray diffraction (XRD) data obtained from natural rinneite inclusion are comparable with that of previously published, with similar unit cell dimensions. Polarized Raman spectra of natural inclusions were obtained using different geometries and polarization of the incident and scattered light. Interpretation of experimental Raman spectra was performed within the framework of lattice dynamics simulations and group analysis. Individual spectral bands are interpreted in terms of Raman‐active vibrational modes of K3NaFeCl6 structural units. Raman spectrum of synthetic rinneite with main peaks at 75, 91, 103, 143, 167, 171, 187, and 239 cm−1 agrees well with the spectra of rinneite inclusions in halite from the Nepa potash deposit and rinneite daughter minerals in salt melt inclusions hosted by quartz veinlets from the porphyry gold systems in the Central Slovakia Volcanic Field. This provides a firm basis for any future identification of this mineral worldwide, using nondestructive Raman spectroscopy.
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