Carbon Fluoride, CFx: Structural Diversity as Predicted by First Principles
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 12, 6514-6521 p.Article in journal (Refereed) Published
Fluorinated carbon-based thin films offer a wide range of properties for many technological applications that depend on the microstructure of the films. To gain a better understanding of the role of fluorine in the structural formation of these films, CFx systems based on graphene-like fragments were studied by first-principles calculations. Generally, the F concentration determines the type of film that can be obtained. For low F concentrations (up to similar to 5 at. %), films with fullerene-like as well as graphite-like features are expected. Larger F concentrations (greater than= 10 at. %) give rise to increasingly amorphous carbon films. Further increasing the F concentration in the films leads to formation of a polymer-like microstructure. To aid the characterization of CFx systems generated by computational methods, a statistical approach is developed.
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 118, no 12, 6514-6521 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-106285DOI: 10.1021/jp500653cISI: 000333578300060OAI: oai:DiVA.org:liu-106285DiVA: diva2:715751