S. V. Trubina

Russian Academy of Sciences, Moskva, Moscow, Russia

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Publications (27)23.35 Total impact

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    ABSTRACT: This paper deals with complex formation of Bi(III) with 3-mercaptopropionic acid (H(2)MPA, H2L) in aqueous perchloric solutions. An extensive investigation on stoichiometry, stability and geometry of complex species in aqueous solutions and of solid H[Bi(MPA)(2)]center dot H2O complexes has been carried out by UV-Vis, H-1-NMR, Raman, ICP-AES and EXAFS spectroscopic methods combined with ab initio research. All complex species have cyclic S,O-chelate structures. An ab initio simulation on the thermodynamics of complexation of Bi(III) by H(2)MPA has been carried out aiming to choose an appropriate quantum chemical methodology. The most accurate results have been achieved with M06 density functional, a SMD solvation model and the Def2-TZVPP basis set with discrepancies of stability constants within +/- 1.0 logarithmic units.
    RSC Advances 10/2014; 4(94). DOI:10.1039/C4RA07572B · 3.84 Impact Factor
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    ABSTRACT: This article deals with complex formation of Bi(III) with 3-mercaptopropanesulfonic acid (H2MPS) in aqueous perchloric acid solutions, with synthesis and characterization of a solid 3-mercaptopropanesulfonate complex of bismuth(III). The stoichiometry and structures of Bi-MPS species in aqueous solution and of a solid complex have been studied by UV–Vis, 1H-NMR, ICP-AES, Raman, and EXAFS spectroscopic methods; the structures have also been simulated with DFT/PBE0 calculations. The Bi(III) LIII-edge EXAFS oscillation for a solid compound with the empirical formula [Bi(HMPS)2(ClO4)]0 was simulated with two Bi–S interatomic distances at 2.50 ± 0.01 Å, two Bi–O distances at 2.56 ± 0.02 Å and two Bi–O distances at 2.75 ± 0.02 Å. Implementation of the same approach for aqueous solutions on the assumption of S3BiO3 coordination at the H2MPS : Bi(III) mole ratio ≥ 3.0 revealed three Bi–S bonds at 2.53 ± 0.02 Å and three Bi–O bonds at 2.68 ± 0.02 Å, respectively. Optimized geometries, electronic structures of Bi(HMPS)3 and [Bi(HMPS)2ClO4]0, vibrational properties of [Bi(HMPS)2ClO4]0, and electronic absorption spectrum of Bi(HMPS)3 species obtained by DFT and TD–DFT modeling are consistent with empirical parameters. In the UV–Vis spectrum of Bi(HMPS)3 the LMCT and MLCT S2− ↔ Bi3+ band appears at 268 nm.
    Journal of Coordination Chemistry 12/2013; 66(23). DOI:10.1080/00958972.2013.863283 · 2.22 Impact Factor
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    ABSTRACT: Multilayered samples with extremely narrow GaN quantum wells in an AlN host are synthesized via ammonia MBE. The parameters of the microstructure are determined by means of EXAFS spectroscopy, high-resolution electron microscopy, and low-angle scattering. Their relationship to the morphology of GaN/AlN superlattices is established. The influence of growth conditions and the thickness of superlattices on their optical properties and mixing in the near-boundary layers is established.
    Bulletin of the Russian Academy of Sciences Physics 09/2013; 77(9):1147-1150. DOI:10.3103/S1062873813090116
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    ABSTRACT: Methods of synthesis of iron(II) complexes containing cluster closo-borate anions—[Fe(Htrz)3]B10Cl10 (I) (HTrz is 1,2,4-triazole), [Fe(NH2Trz)3]B10Cl10 · 2H2O (II) (NH2Trz is 4-amino-1,2,4-triazole), [Fe{HC(pz)3}2]B10Cl10 (III), [Fe{HC(pz)3}2]B10H10 (IV), and [Fe{HC(pz)3}2]B12H12 · 2H2O (V) (HC(pz)3 is tris(pyrazol-1-yl)methane)—have been developed. The compounds have been studied by the static magnetic susceptibility method (78–500 K) and electronic, IR, and EXAFS spectroscopy. Complexes I and II in the temperature range under consideration remain in the high-spin state. Low-spin complex III shows incomplete spin crossover and decomposes on heating above 440 K. Complexes IV and V are characterized by reversible spin crossover 1A 1 ⇔ 5T 2 accompanied by thermochromism (the pink ⇔ white color change). The crossover temperature (T c) for IV and V is 375 and 405 K, respectively.
    Russian Journal of Inorganic Chemistry 06/2013; 58(6). DOI:10.1134/S0036023613060211 · 0.55 Impact Factor
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    ABSTRACT: The Au L 3 X-ray absorption fine structure (XAFS) spectra have been measured for gold nanoparticles with the calibrated size d Au ∼ 1 nm in the cavities of cucurbit[7]uril molecules. The features of their electronic structure and microstructure have been characterized. It has been found that gold clusters in cavities of cucurbit[7]uril are characterized by smaller (by 0.01–0.02 Å) interatomic distances and a noticeably larger (by a factor of 3 at 12 K) Debye-Waller factor as compared to bulk gold. Analysis of the experimental results and their comparison with the model calculations show that the special properties of atoms on the surface of small metal (gold) particles are not determined by their position at the vertices and edges of small clusters; they are likely attributed to the structural disorder, deformations, and stresses, which increase with a decrease in the size of the particles.
    JETP Letters 05/2013; 97(5). DOI:10.1134/S0021364013050032 · 1.36 Impact Factor
  • S. B. Erenburg · S. V. Trubina · N. N. Golovnev
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    ABSTRACT: The EXAFS and XANES spectra of the solid complex Bi(tu)(6)(ClO4)(3) (1) (tu is thiourea) and the solutions 0.1 M Bi(ClO4)(3) + 1.8 M tu + 1 M HClO4 (2) and 0.05 M Bi(ClO4)(3) + 1.5 M tu + 1 M HClO4 (3) were recorded. For solid [Bi(tu)(6)](ClO4)(3), it was found that the first coordination shell of the Bi atom contains six sulfur atoms at distances of similar to 2.7-2.9 . It was assumed that binuclear bismuth complexes with Bi-S distances of similar to 2.8 and similar to 3.3 formed in Bi(ClO4)(3) + (tu) + HClO4 solutions.
    Russian Journal of Physical Chemistry 03/2013; 87(3). DOI:10.1134/S0036024413030102 · 0.49 Impact Factor
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    ABSTRACT: Extended X-ray absorption fine structure above the Ga–K edge has been used to study the local structure of heterointerfaces in GaN/AlN multiple quantum wells (MQWs) grown by ammonia molecular beam epitaxy. The thickness of AlN and GaN layers in MQWs were evaluated using transmission electron microscopy, X-ray diffraction and Raman spectroscopy. Two sets of MQWs structures with the number of period about of 20 and more than 100 were studied. The Ga-Ga interatomic distance in MQWs is lower than that in bulk GaN due to elastic compression of GaN layers in MQWs. This effect is less pronounced in thick structures because of almost full relaxation of GaN layers. The Ga-Al interatomic distance in thick MQWs is too long, about 0.1 Å, longer than typical values for AlGaN alloys. Then number of Ga cations in the second coordination shell of Ga atoms is lower than that predicted for abrupt heterointerfaces that evidences intermixing of heterointerfaces. The intermixing degree depends on the total thickness of MQWs (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
    physica status solidi (c) 03/2013; 10(3):311-314. DOI:10.1002/pssc.201200706
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    ABSTRACT: Stable sols of copper nanoparticles from 10 nm to 50 nm in diameter synthesized in aqueous solutions using several reducing agents and immobilized on pyrographite were characterized by XPS, Cu L3MM Auger and X-ray absorption spectroscopy (Cu L-edge TEY XANES and Cu K-edge XANES and EXAFS in transmission mode) along with UV–vis spectroscopy, AFM, TEM. It was found that the nanoparticles produced in the hydrazine hydrate and sodium borohydride assisted synthesis are composed of surface Cu(II) oxyhydroxides, and the shells formed by cuprite Cu2O and distorted Cu(I) oxide, which showed the Cu L-edge peak shifted to higher energies, above the metallic core. The relative amount of cuprite was usually larger in the hydrazine systems, but it depended on the sample preparation protocol. The nanoparticles prepared using ascorbic acid as a reactant consisted of rather thick Cu(II) overlayer and largely distorted Cu(I) oxide underneath. The post-synthetic sample handling notably affected the results; in particular, sedimentation (instead of drying of the colloidal solution) favored reduction of the oxide layers to metallic copper and agglomeration of the Cu particles in the precipitate, even in the case of ascorbic acid, while the colloidal particles in the supernatant were oxidized.
    Applied Surface Science 08/2012; 258(20):8214–8221. DOI:10.1016/j.apsusc.2012.05.024 · 2.54 Impact Factor
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    ABSTRACT: The nanoscale products deposited on pyrite at room temperature from 0.1mM tetrachloroaurate or silver nitrate aqueous solutions and colloidal solutions (sols) of Au0, Ag0 and gold sulfide nanoparticles, which were prepared beforehand by the reduction of the Au(III) and Ag(I) complexes with sodium citrate, borohydride or sulfide, have been studied using X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), scanning tunneling microscopy (STM) and tunneling spectroscopy (STS). The quantity of metals spontaneously immobilized from the solutions is basically higher than from the sols and depends on the reaction conditions. In particular, the surface concentration of gold passes a maximum at the initial molar ratio Na2S to HAuCl4 of about 2 in the sulfidic sols. Ag and Au sulfide phases deposit as plain islands of 10–30nm in the lateral size while elemental metals form nanoparticles. Although XPS showed predominant lines of metallic gold in all the cases, XAS in the transmission mode revealed that disordered gold sulfide is the main product after the interaction of pyrite with the media with Na2S to HAuCl4 ratios more than 1.5–2. The discrepancy was rationalized in terms of decomposition of surface layer of Au2S yielding Au0 in air and the spectrometer vacuum. Silver spontaneously deposits preferentially as Ag2S, and metallic nanoparticles arise with increasing reaction time; the precipitation of Ag nanoparticles (NPs) from their sols results also in some silver sulfide. A sharp current surge was found in tunneling spectra at silver sulfide and Ag NPs under positive or both positive and negative threshold biases of several tenths of a volt, respectively. The effect is most likely due to an increase in the local conductance (known as resistive switching) as a result of enrichment of acanthite (α-Ag2S) by Ag producing conducting argentite (β-Ag2S) and then Ag0. The switching allows identifying Ag0 and Ag2S phases on nanoscale; it can play an important role in surface reactions of silver in the ore deposition and processing.
    Ore Geology Reviews 11/2011; 42(1):47-54. DOI:10.1016/j.oregeorev.2011.03.005 · 3.38 Impact Factor
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    ABSTRACT: The microstructure of samples containing Ge/Si, GaN/AlN, and InAs/AlAs (Ge, GaN, and InAs quantum dots (QDs) in the Si, AlN, and AlAs matrices, respectively) multilayer heterostructures has been investigated by EXAFS spectroscopy. The effect of the effective thicknesses of Si (or AlN) barrier layers, number of Ge (or GaN) layers in a sandwich, and annealing temperature on the size and shape of Ge (or GaN) clusters, interfacial diffusion in these systems, and formation of three-dimensional ordered ensembles of QDs has been established.
    Journal of Surface Investigation X-ray Synchrotron and Neutron Techniques 10/2011; 5(5):856-862. DOI:10.1134/S1027451011090084 · 0.36 Impact Factor
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    ABSTRACT: This work describes EXAFS and EPR studies of inclusion compounds of the trans-[Cu(en)2(H2O)2]2+ complex in the macrocyclic cavitand CB[8] at different stages of heat treatment in the hydrogen atmosphere in a temperature range of 200–330°C. The structure and composition of the nearest environment of copper atoms are characterized, and the interatomic distances and coordination numbers are determined. It is shown that the structure of the copper complex inside the cavitand CB[8] remains unchanged at the first stage of complex preparation and upon heating up to 280°C in hydrogen atmosphere. The copper environment corresponds to four nitrogen atoms and two oxygen atoms. Further temperature treatment at 330°C causes decomposition of the complex inside the cavitand without the formation of copper clusters.
    Journal of Surface Investigation X-ray Synchrotron and Neutron Techniques 08/2010; 4(4):658-661. DOI:10.1134/S102745101004021X · 0.36 Impact Factor
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    ABSTRACT: The S L- and Au L3-edge X-ray absorption fine structure and X-ray photoelectron spectra of nanoscale Au–S products formed via the reduction of aqueous HAuCl4 by sulfide ions and immobilized onto graphite have been acquired. The TEY XANES and XPS spectra implied the formation of predominant polysulfide species and metallic gold, while the transmission spectra showed Au–S bonding, the share of which increased with increasing molar Na2S/HAuCl4 ratio in the reaction solution. The Au–S distances derived from EXAFS analysis changes from 2.31 Å to 2.325 Å with the concentration of sodium sulfide in solution, being longer than that for cuprite-type crystalline Au2S (2.174 Å). It has been concluded from all the evidence that the surface of gold sulfide decomposes in air and in ultra-high vacuum even before X-ray irradiation.
    Journal of Electron Spectroscopy and Related Phenomena 02/2010; 177(1-177):24-29. DOI:10.1016/j.elspec.2009.12.007 · 1.55 Impact Factor
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    ABSTRACT: Nickel(II) dithiocarbamate and dithiophosphinate complexes were studied by X-ray and X-ray photoelectron spectroscopy. The X-ray emission and absorption spectra of Ni(II) compounds were interpreted in terms of quantum-chemical model calculations of the electronic spectrum of the complexes. The electronic structure of nickel(II) dithiolates was analyzed on the basis of the experimental and theoretical data.
    Journal of Structural Chemistry 12/2009; 49:19-39. DOI:10.1007/s10947-008-0198-x · 0.50 Impact Factor
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    ABSTRACT: A series of Au/Al2O3 catalysts prepared by the different procedures and series of model system Au/Si(100), Au/Si(111) differing in the mean Au particle sizes (from 2 nm up to 30 nm) were studied by EXAFS and XANES techniques. No visible changes in electron states of Au for all samples prepared by different methods in comparison with bulk material were detected. Oxygen atoms were not detected around Au atoms within the detection limits of our study (a few per cents of surrounding atoms). A gradual reduction of the Au-Au bond length and first shell Au-Au coordination number and an increase in the Debye-Waller factor are observed as the size of supported Au particles decreases. The significant increase of structural disorder for the smallest Au particles comparatively to the bulk Au metal and sizeable particles was detected. These variations in micro-structural parameters of Au nanoparticles are in line with an increase in their catalytic activity in CO oxidation. For model systems some coordination of Au- atoms from islands and Si- atoms from crystal surface was detected for thin Au "films".
    Journal of Physics Conference Series 11/2009; 190(1):012121. DOI:10.1088/1742-6596/190/1/012121
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    ABSTRACT: We investigate the microstructure of Ge/Si and GaN/AlN sandwiches containing vertically aligned QDs. The study establishes an influence of blocking layers (Si, AlN) thickness, number of QDs layers (Ge, GaN) in heterostructure and annealing temperature on the microstructure characteristics of systems with quantum dots.
    Journal of Physics Conference Series 11/2009; 190(1):012131. DOI:10.1088/1742-6596/190/1/012131
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    ABSTRACT: This work describes EXAFS (extended X-ray absorption fine structure), XANES (X-ray absorption near edge structure) investigation into inclusion compounds of Cu(II) complexes: Cu(acac)2; [Cu(en)2(H2O)2]2+; [Cu(cyclam)]2+ in macrocyclic cavitand cucurbit[8]uril at different stages of preparation and heat treatment in hydrogen atmosphere. The structure and composition of the nearest environment of copper atoms have been characterized; the interatomic distances and coordination numbers have been determined.
    Journal of Physics Conference Series 11/2009; 190(1). DOI:10.1088/1742-6596/190/1/012128
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    ABSTRACT: The Ni((C2H5O)2PS2)2 complex has been investigated using the X-ray absorption near edge structure (XANES) analysis. Nickel K-edge XANES spectra of the complex have been measured and theoretical calculations of the spectra have been carried out using the finite difference method; the calculation of molecular potential has been carried out both in the full potential and in the muffin-tin approximation. The analysis of results obtained has shown that a good agreement between theoretical and experimental spectra in the low-energy region is achieved only in the case of full potential calculations (beyond the muffin-tin approximation for the potential shape).
    Journal of Surface Investigation X-ray Synchrotron and Neutron Techniques 06/2009; 3(3). DOI:10.1134/S1027451009030203 · 0.36 Impact Factor
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    ABSTRACT: Electronic structures of intercalation compounds of molybdenum disulfide in which the MoS2 layers alternate with layers formed by the metal atoms (Cu, Ag) were studied by X-ray emission and photoelectron spectroscopies. The character of participation of these or other valence states of atoms in the construction of occupied and unoccupied energy bands of the substances studied was considered on the basis of the X-ray spectra of various series.
    Russian Chemical Bulletin 12/2008; 57(12):2506-2512. DOI:10.1007/s11172-008-0360-9 · 0.51 Impact Factor
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    ABSTRACT: The NiK edge X-ray absorption near edge spectra (XANES) of the Ni(EtOCS2)2 complex were measured. The theoretical NiK edge XANES spectra were calculated by the total multiple scattering and finite difference methods; the potential was calculated with a muffin-tin approximation and without it. It is shown that inclusion of the non-muffin-tin effects is important for modeling the NiK XANES spectrum for the Ni(EtOCS2)2 complex; good agreement with experiment was achieved only in the calculations with the total potential (without the muffin-tin approximation for the shape of the potential).
    Journal of Structural Chemistry 11/2007; 48(6):1061-1065. DOI:10.1007/s10947-007-0171-0 · 0.50 Impact Factor
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    ABSTRACT: This work is devoted to experimental (X-ray photoelectron) and theoretical investigations of electron density distribution in Pd(II) β-diketonate complexes. Data about the electronic structure (effective charges, core level energies) of the compounds are compared with their thermodynamic parameters (thermal stability, vaporization enthalpy). In molecular crystals of Pd(II) β-diketonates, the volatility of the complexes and vaporization enthalpy ΔH T 0 depend not only on van der Waals interactions, but also on electrostatic interactions of molecules in crystal.
    Journal of Structural Chemistry 03/2007; 48(2):253-261. DOI:10.1007/s10947-007-0040-x · 0.50 Impact Factor

Publication Stats

51 Citations
23.35 Total Impact Points

Institutions

  • 2005–2014
    • Russian Academy of Sciences
      • Institute of Inorganic Chemistry
      Moskva, Moscow, Russia
  • 2003–2013
    • Institute of General and Inorganic Chemistry
      Kievo, Kyiv City, Ukraine
  • 2007–2009
    • Novosibirsk State University
      Novo-Nikolaevsk, Novosibirsk, Russia