Karolína Tkáčová defended her bc. thesis, congratulations!
Topic: Modeling of structural defects in fluorographene.
Abstract: Fluorographene is a new 2D material, which has thanks to its properties a huge range
of applications. From this reasons in the past years it has become an interesting
material for many theoretical and experimental studies. In our thesis we focus on
structural defects of FG. We choose five of them (C vacancy, F vacancy, FO2
vacancy,FM2 vacancy a FP2 vacancy . For our calculations of their relaxed structures, total
energies and BDE we use the DFT BDE method. We examined these defects in
three different magnetic states and in different supercells sizes (2×2, 3×3 and 4×4).
We found that with decreasing concentration of defect (in our interval) the stability
of these defects is also decreasing. We also found, that lower concentration of defects
cause the BDE to increase. The most stable defect was FO2
in the cell size 2×2 with BDE=-4,00 eV/cell. The highest value of BDE was found for supercell 3×3 with
the C vacancy (BDE=-11.54 eV/cell). Both of these defects were in a nonmganetic