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Quantum Chemistry Laboratory

Sergey P. Dolin

Head of Laboratory, Ph.D. (Chemistry)

  • Development of the full-potential method in the theory of linearized attached cylindrical waves. Simulation of the electronic structure of metallized carbon nanotubes, which are promising materials for the manufacture of cathodes for lithium-air electric batteries of high capacity and power.
  • Quantum-chemical simulation of the electronic structure, optical and spin-orbit gaps in narrow-gap semiconductor nanotubes. Quantum chemical simulation of promising catalysts and inorganic fullerenes. Quantum-chemical simulation of the electronic structure, optical and spin-orbit gaps in nanotubes based on noble metals Au, Ag, Pt, and Pd.
  • Study of clusters of 4d-elements with functional ligands.
  • Development of methods to calculate surface energy and surface tension in solid-vapor systems for pure elements and binary alloys of varying degrees of ordering. Development of the microscopic theory of the domain structure of segnetoelectrics of the order–disorder type. Development of effective methods for quantum-chemical analysis of the thermodynamic properties of hydrogen-bonded ferroelectrics of various dimensions.
  • Theoretical study into the mechanisms of peroxidation reactions involving singlet oxygen. Quantum-chemical study into the structure, properties, and relative stability of the main oxyanions of non-transition elements. Theoretical study into the structure and electronic structure of nanoclusters based on 4d— and 5d-elements with functional ligands, promising topological materials based on 4d-elements, spintronics materials, and multielectron effects in the photoionization of atoms in chemical compounds.

Methods to calculate the parameters of the pseudospin Hamiltonian to analyze the features of structural transitions in ferroactive crystals with different sizes of the network of hydrogen bonds were developed and tested. The reactions mechanisms of oxidation of several organic substrates with the participation of singlet dichloride isolated and coordinated in the V(V)O6/H2O2/RCOOH system were studied by quantum-chemical methods. The results of the calculations carried out by various quantum-chemical methods at the qualitative and semi-quantitative levels made it possible to explain a number of differences in the mechanisms and selectivity of the oxidation reactions of these organic substrates observed.

Based on the data of mass spectra, the possible electronic and spatial structures of clusters of chlorides and lower Mo oxides (promising catalysts) were calculated. From quantum chemical calculations, the influence of doping of Au clusters with atoms of 5d-elements on their structure and the attachment of functional ligands was established. The parameters of the photoionization of atoms by high-energy X-rays were calculated, form the theoretical basis for the new method of photoelectron spectroscopy HARPES.

The density of states observed in pure nanotubes and those doped with 3d— and 4d-metals based on zirconate was studied. The formation of impurity bands in the band gap of ZrO2 nanotubes was found to reduce the width of their optical gap. The catalytic activity of nanotubes in the photochemical decomposition of Н2О under the influence of light with the formation of Н2 was predicted. Doping with Sc was demonstrated to lead to nanotubes being the most promising for creating photocatalytic electrodes.

  1. Natalya N. Breslavskaya Senior Researcher, Ph.D. (Chemistry)
  2. Evgeny P. D’yachkov Researcher, Ph.D. (Chemistry)
  3. Pavel N. D’yachkov Head Researcher, Dr. of Sciences (Chemistry)
  4. Tatyana Yu. Mikhailova Senior Researcher, Ph.D. (Physics and Mathematics)
  5. Yuri K. Tovbin Leading Researcher, Dr. of Sciences (Physics and Mathematics)
  6. Victor G. Yarzhemsky Leading Researcher, Dr. of Sciences (Physics and Mathematics)
  7. Andrey A. Volykhov Researcher, Ph.D. (Chemistry)
  8. Elena S. Zaitseva Researcher, Ph.D. (Physics and Mathematics)
  9. Dmitry O. Krasnov Technologist
  • P. D’yachkov, D.V. Makaev, L.O. Khoroshavin, P.N. D’yachkov. Effect of 3d-Metal Dopants on the Electronic Properties of Hexagonal Titanium Dioxide Nanotubes // Russian Journal of Inorganic Chemistry. 2017. V. 62(7). p. 931–934.
  • R. Sadykov, D.A. Peshkov, P.N. D’yachkov. Combined Effect of external periodic and constant electric fields on electron transport in carbon nanotubes and nanoribbons with metallic conductivity // Journal of the Physical Society of Japan. 2017. V. 86. p. 034712.
  • Bocharov, S. Piskunov, Yu.F. Zhukovskii, E. Spohr, P.N. D’yachkov. First principles modeling of 3d-metal doped three-layer fluoritestructured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production // Vacuum. 2017. V. 146. p 562–569.
  • G. Il’in, A.G. Beirakhov, V.G. Yarzhemskii, A.K. Buryak, A.E. Gekhman. Symmetric Cage Structures of Isomers of Nonstoichiometric Lower Molybdenum Oxides // Doklady Chemistry. 2017. V. 475(2). p. 173–178.
  • P. Dolin, T.Yu. Mikhailova, N.N. Breslavskaya. Structural Phase Transition in Quasi-One-Dimensional H-Bonded Ferroelectric PbHPO4 (LHP) Crystal: Quantum-Chemical Analysis // Russian Journal of Inorganic Chemistry. 2017. V. 62(7). p. 935–94.
  • Yu. Mikhailova, N.N. Breslavskaya, S.P. Dolin. Quantum-Chemical Analysis of the Thermodynamic Isotope Effect in Quasi-One-Dimensional H-Bonded Pb(H/D)PO4 Ferroelectrics // Russian Journal of Inorganic Chemistry. 2017. V. 62(12). p. 1600–1603.
  • O. Khoroshavin, D.O. Krasnov, P.N. D’yackov, E.M. Kol’tsova. Electronic Properties of Achiral and Chiral Gold Nanotubes // Russian Journal of Inorganic Chemistry. 2017. V. 62(6). p. 783–78.
  • G. Yarzhemsky, M.Ya. Amusia. Calculation of Ar photoelectron satellites in the hard-Х-ray region // Physical Review A. 2016. V. 93. p. 063406.
  • Ya. Amusia, L.V. Chernysheva, V.G. Yarzhemsky. Handbook of theoretical atomic physics. Springer, Berlin. 2012. 799 p.
  • G.Yarzhemsky. Nodal quantum numbers for two-electron states in solids // Few-body systems. 2012. V. 53(3). p. 499–504.

Grants of the Russian Foundation for Basic Research

  • 16-53-76019. Computer simulation of nanostructured photocatalyst for efficient production of hydrogen from water (2016–2018)
  • 15-03-05370. Study into the influence of doping d-elements on electronic structure and functional properties of spintronics materials based on antimonides of elements of Group III (2015–2017)


Projects in basic research programs of the Presidium of the Russian Academy of Sciences

  • Theoretical and experimental study of chemical bond nature and mechanisms of the most important chemical reactions and processes. Mechanisms of reactions of hydroperoxidation of alkanes, alkenes, arenes: quantum chemical simulation (2012–2017)
  • Lebedev Physics Institute RAS (Moscow)
  • Moscow Institute of Physics and Technology (Moscow)
  • Peoples’ Friendship University of Russia (Moscow)
  • University of Duisburg-Essen (Germany)
  • Institute of Solid State Physics, University of Latvia (Latvia)