AbstractThe object of investigation is nanosized films of two-dimensionally ordered linear-chained carbon on a metal substrate without impurities and with impurities.
The aim of the work is a theoretical study of structural, mechanical and vibrational properties of nanosized films of two - dimensional ordered linear - chain carbon on a metallic substrate.
Research methods: density functional method (DFT), an overview of experimental and theoretical works on DFT application for calculation of structural, elastic and vibrational properties; the use of Abinit and Quantum-Espresso packages in the DFT approximation; graphical representation of results. The results of the work: the spectrum of Raman scattering of LCC films was calculated; combining the experimental and calculated Raman spectra for the linear structural model of a carbyne crystal, analysis of the possibility of characterization of linear-chained structures by the Raman spectroscopy method was performed.
|Date of Award||2017|
|Supervisor||Евгений Александрович Бунтов (Supervisor)|