IV INTERNATIONAL SYMPOSIUM
MODERN MATERIALS SCIENCE
(MMS-2020)
Virtual Poster Session
Ab initio investigation of defects interaction in carbon fullerenes
Mahmoud A. Salem
MEPhI National Research Nuclear University
The structural, energy, and electronic characteristics of defect fullerenes are calculated within the framework of the density functional theory. It was shown that defects (foreign atoms B, N, Si, P embedded in the carbon lattice, as well as functional groups H, OH, F, Cl) interact strongly with each other through the carbon structures. General rules are determined that describe interactions and make it possible to predict the mutual arrangement of defects in low-energy isomers
Fabrication of heterostructures based on vertically oriented layers of h-BN and graphene
Nadezhda Nebogatikova
Rzhanov Institute of Semiconductor Physics
The aim of this work was to create and study heterostructures based on graphene and h-BN films. The h-BN films studied in this work were grown in plasma and are vertically oriented. The analysis of their structural and electrical properties depending on the synthesis conditions was carried out. The most promising h-BN films were used to create vertical graphene/h-BN heterostructures
Molecular dynamics study of the glass transition temperature and elastic properties of amorphous Zr-Nb
Sergey Kliavinek
EPFL
The glass transition of the Zr-Nb melt was simulated by the molecular dynamics method. Glass transition temperature was determined by diffusion coefficients, viscosity and heat capacity. The elastic properties of amorphous Zr-Nb were investigated. The dependence of Young's modulus on the percentage of Nb and structural rearrangements upon deformation was explained.
Spin polarization in graphene/MoX2* heterostructures (X = S, Se; * = F, Cl, Br, I)
Ekaterina Sukhanova
IBCP RAS
This work is devoted to a theoretical study of the atomic structure and electronic properties features of heterostructures based on graphene and MoX2 monolayers (MoS2, MoSe2) doped by halogen atoms (F, Cl, Br, I). It was found that the proximity of a molybdenum dichalcogenide monolayer doped by halogen atoms leads to the appearance of induced spin polarization on graphene even near the Fermi level. A possible method for dopant atoms detection on the surface of MoX2 (even in the presence of a graphene layer deposited on the surface) through STM measurements was proposed. Obtained results will be useful for the fabrication of electronic schemes and elements based on proposed heterostructures for its further application in nanoelectronics and spintronics.
Computational Search for Ternary Transition Metal Borides
Alexander Kvashnin
Skoltech
The WMo-B system was investigated using the global optimization method. As a result of the work several ternary compounds which have no structural analogs in binary borides were predicted. These compounds are hard and super-hard, and they are also the first predicted high-entropy compounds among transition metal borides.
Determination of a reliable descriptor for estimating the energies of vertical S0, min → S1 transitions in organic chromophores with π-stacking interactions
Tatyana Zakharova
Moscow State University
The development of fluorescent biomarkers is relevant. It is necessary to study various modifications of fluorescent proteins of the GFP type and predict their photophysical properties. One of the ways to modify proteins is to create π-stacking of the phenyl fragment of the chromophore with neighboring aromatic groups. Therefore, it is necessary to determine a reliable descriptor for estimating the energies of vertical transitions in organic chromophores with π-stacking interactions
Search for stable cocrystals of CL-20 using the evolutionary algorithm USPEX
Darya Snitavets
Moscow Institute of Physics and Technology
In this work, we searched for co-crystals of hexanitrohexaazaisowurtzitane (CL-20) with nitrogen dioxide and 1,4-dinitropiperazine using the evolutionary USPEX algorithm. The main parameters of the found structures were compared with crystals of pure CL-20. The possibility of using and synthesizing the obtained co-crystals was analyzed
Study of the effect of rubomycin-loaded magnetic liposomes on the growth dynamics of Lewis carcinoma in mice
Nikolay Marnautov
IBCP RAS
Targeted drug delivery using magnetically controlled carriers based on magnetic nanoparticles is of particular interest for modern chemotherapy. The aim of the study was to develop a method for producing magnetic liposomes based on magnetite nanoparticles loaded with rubomycin and to carry out a comparative assessment of the antitumor effect of various forms of rubomycin on the growth dynamics of a solid tumor (Lewis carcinoma) in mice when exposed to an external magnetic field and in its absence.
Study of the regularities of the synthesis of powder materials in the Ti-Fe-O system by the method of aerosol chemical vapor deposition
Evgeniya Chapalda
SPbPU
The work is devoted to the elucidation of the laws governing the synthesis of powders in the Ti-Fe-O system by the method of aerosol chemical vapor deposition. The particles were studied by IR spectroscopy and scanning electron microscopy. It was shown that the concentration of the solution components significantly affects the size and composition of particles.