Fluorographynes: Stability, Structural and Electronic Properties
arXiv:1208.5315 · doi:10.1016/j.spmi.2012.11.022
Abstract
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated graphynes (fluorographynes) with variable F/C stoichiometry. Here, employing DFT band structure calculations, we examine a series of fluorographynes, and the trends in their stability, structural and electronic properties have been discussed as depending on their stoichiometry: from C2F3 (F/C= 1.5) to C4F7 (F/C= 1.75).
13 pages, 3 tables
References in corpus (6)
- The electronic properties of graphene
- Production, properties and potential of graphene
- Fluorographene: Two Dimensional Counterpart of Teflon
- First-principles investigation of graphene fluoride and graphane
- Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures
- Tuning the electronic transport properties of graphene through functionalisation with fluorine