Моделирование оптических свойств линейно-цепочечных углеродных покрытий на поверхности кремнияя и меди

Abstract

The work is aimed to combine the experimental and calculated Raman spectra for the straight and helical carbyne crystal structural model. The influence of (100), (110) and (111) Cu AND Si substrates is taken into account. DFT calculations establish the dependence between chain structure, phonon frequencies and Raman susceptibilities, giving interpretation to experimental Raman bands. As a sample system, we used the 20 – 400 nm films of chains on copper substrate synthesized by ion-assisted condensation in a high vacuum where the flows of carbon and Ar gas ions impinge on the substrate.