CF(x): A first-principles study of structural patterns arising during synthetic growth

Structural and bonding patterns arising from the incorporation of fluorine atoms in a graphene-like network relevant to the deposition of carbon fluoride (CFx) films were addressed by first-principles calculations. We find that large N-member (N=8 – 12) rings, defects by sheet branching, and defects associated with bond rotation pertain to CFx. The cohesive energy gains associated with these patterns are ~0.2 – 0.4 eV/at, which is similar to those for a wide range of defects in other C-based nanostructured solids. Fullerene-like CFx is predicted for F concentrations below ~10 at.%, while CFx compounds with higher F content are predominantly amorphous or polymeric.