Department of Quantum Chemistry
Quantum chemistry of the nanostructures: electron, vibrational and thermodynamic properties of the nanolayers, nanotubes, nanowires and nanoribbons
Members of the Group
Head of the group — Evarestov Robert Alexandrovich, Doctor of Physics and Mathematics, Professor, head of Quantum Chemistry Department. Lab. 1153
Members
- Bandura Andrei Vilovich, PhD, associate professor, room 1156;
- Panin Andrei Ivanovich, PhD, associated professor, room 1154;
- Porsev Vitaliy Veniaminovich, PhD, associate professor, room 1156;
- Lukyanov Sergey Ivanovich, PhD, senior research fellow, room 1156;
- Kuruch Dmitry Dmitryevich, research engineer, room 1154.
Students and PhD students
- Kovalenko Aleksei Valer'evich, PhD student
- Sapova Maria Dmitryevna, 4-year undergraduate student
- Domnin Anton Vladimirovich, 4-year undergraduate student
- Pavlovskii Vladimir Vladimirovich, 4-year undergraduate student
Collaboration with Russian and International groups
- Max Planck Institut für Festkörperforschung, Stuttgart, Germany. Prof. Joahim Maier, Head of Chemistry Department;
- Institute of Solid State physics, University of Latvia, Riga. Prof. Eugene Kotomin, Head of Theoretical Department, Prof. Yourii Zhukovskis and Sergei Piskunov, Theoretical Department
Fields of Research
- Non–empirical quantum-chemical calculations of the stability, atomic and electron structure of the inorganic crystals, surfaces, nanolayers, nanotubes, nanowires based on metal oxides and sulphides and carbon nanoribbons.
- Analysis of the symmetry and non–empirical calculations of the phonon spectra of crystals and nanostructures.
- Quantum-chemical and molecular mechanical calculations of the elastic properties of the nanotubes and nanorods.
- Quantum-chemical and molecular mechanical calculations of the temperature dependencies of the crystals' and nanosystems' thermodynamic functions.
- Study on the algebraical structure in the Fock space
- Development of the new approaches in the group symmetry of the one-periodic objects
- Quantum chemical calculations of equilibrium geometries of oxiacid salts, enthalpies of reactions of their formation in gas phase and the thermodynamic properties of gaseous oxides of chemical elements and oxyacid salts
In the past few years the new results have been obtained on the mentioned properties of nanotubes based on carbon, TiO2, V2O5, ZrO2, HfO2, SrTiO3, SrZrO3, BaTiO3, BaZrO3, TiS2, ZrS2, InS, SnS2, MoS2, WS2, and HfS2. The stability and elastic properties of nanowires based on TiO2, SrTiO3, ZnO, and carbon-based nanoribbons and helicenes also have been studied. The attained results have been published in high-rating scientific journals.