Fluorographynes: Stability, structural and electronic properties

Abstract

A B S T R A C TThe presence in the graphyne sheets of a variable amount of sp 2 /sp 1 atoms, which can be transformed into sp 3 -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).

Ab initio vibrational and thermal properties of carbon allotropes: Polycyclic and rectangular networks

“…A similar band structure for the R1 systems has been also reported in Ref. [26] using LDA implemented by SIESTA, which has been recently employed by Enyashin and Ivanovskii in the study of other carbon based networks [27].…”

Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

“…The electronic and magnetic properties of some transition metal atoms adsorbed graphyne and graphdiyne surfaces were also studied [16], and some fluorographynes structures were recently proposed and examined [17]. Effects of H, B, and N doping into graphyne structures were also investigated [18].…”

Layers and tubes of fluorographene C4F: Stability, structural and electronic properties from DFTB calculations

“…by fluorination of: non-graphene sp 2 carbon sheets [16] -so-called graphene allotropes [17], or (sp 2 + sp 1 ) carbon sheets (graphynes or graphdiynes) [18], or sp 3 diamond-like carbon nano-layers [19]. (v) By changing the degree of fluorination of graphene, i.e.…”