CF(x): A first-principles study of structural patterns arising during synthetic growth
2011 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 516, no 1-3, 62-67 p.Article in journal (Refereed) Published
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 similar to 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 similar to 10 at.%, while CF(x) compounds with higher F content are predominantly amorphous or polymeric.
Place, publisher, year, edition, pages
Elsevier , 2011. Vol. 516, no 1-3, 62-67 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-72251DOI: 10.1016/j.cplett.2011.09.045ISI: 000296582400011OAI: oai:DiVA.org:liu-72251DiVA: diva2:458817
Funding Agencies|Swedish Governmental Agency for Innovation Systems (VINNOVA)||European Research Council (ERC)||2011-11-242011-11-242016-08-31