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

• Published in: Chemical physics letters Vol. 516; no. 1; pp. 62 - 67
• Main Authors: Gueorguiev, G.K., Goyenola, C., Schmidt, S., Hultman, L.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2011
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2011.09.045

[Display omitted] ► In CF x , typical defects are: 8–12 membered rings, sheet branching, bond rotation. ► FL-CF x is synthesizable at F concentrations below ∼8–12.5 at.%. ► At F concentrations above ∼10–12 at.%, CF x is amorphous or polymeric. Structural and bonding patterns arising from the incorporation of fluorine atoms in a graphene-like network relevant to the deposition of carbon fluoride (CF x ) 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 CF x . 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 CF x is predicted for F concentrations below ∼10 at.%, while CF x compounds with higher F content are predominantly amorphous or polymeric.