Carbon Fluoride, CFx: Structural Diversity as Predicted by First Principles

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 wer...

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Bibliographic Details
Published inJournal of physical chemistry. C Vol. 118; no. 12; p. 6514
Main Authors Goyenola, Cecilia, Stafström, Sven, Schmidt, Susann, Hultman, Lars, Gueorguiev, Gueorgui Kostov
Format Journal Article
LanguageEnglish
Published 27.03.2014
Subjects
TECHNOLOGY
TEKNIKVETENSKAP
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp500653c