Congratulations to Vladlen Zhukov on the excellent defense of his master's thesis "Investigation of the formation of carbon structures during the formation of bonds between molecular fragments"!
The defense took place on June 23, 2021 at the FSBI TISNCM at the base department of physics and chemistry of nanostructures of the Moscow Institute of Physics and Technology
One of the main tasks of materials science is the study of new materials. Traditionally, materials with unique mechanical, electronic, magnetic, and other physical properties are of particular interest. Among all the variety of elements presented in the Periodic Table, D.I. Mendeleev, carbon is of particular interest on the basis of which various stable configurations can be formed.
To date, many theoretical methods for studying new structures have been developed. Although the analytical approaches to the solution of quantum mechanical systems were themselves developed in the middle of the 20th century, their large-scale application began only recently, due to the rapid growth of computing power.
The aim of this work was an ab initio study of new carbon phases and the processes of their formation.
Were simulated graphite structures with packing AA' and AB, with different concentrations of interstitial defects and with Frenkel defects. Obtained The TEM of these structures was simulated. It was found that due to defects, it was possible to bond the graphite planes and form a stable configuration. And the electronic properties of the systems were also studied and it was demonstrated that intermediate carbon structures are capable of conducting electric current along the c axis.
The process of Sc @ C82 polymerization was also studied. The pressures of phase transitions were obtained theoretically and it was shown that the addition of Sc leads to a decrease in the polymerization pressure from 10 GPa to 8.6 GPa.
A polymerization path was obtained from an equilibrium non-polymerized state to a complete polymerization state. The results obtained correlate with experimental data.