Theoretical study of graphene functionalization by F− and FHF− ions from associates with water molecules

Lvova, N.A.; Ananina, O.Yu.

doi:10.1016/j.commatsci.2015.02.007

Cited by 11 publications

(2 citation statements)

References 23 publications

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“…Low-fluorinated structures preferentially adopt configurations with C–F bonds in the ortho trans positions, which minimize repulsion between chemisorbed fluorine ad-atoms and maximize C–C π-conjugation. ,,, FGs with higher fluorine contents and specific F/C ratios have been argued to preferentially adopt configurations featuring short chains of ad-atoms separated by polyene-like carbon chains and conjugated graphene-like domains. , The highly ordered C 2 F, which exhibits selective alternating fluorination on one side has also been studied theoretically and experimentally . pFGs may act as either hole-doped metallic-like conductors or semiconductors depending on their fluorine content ,,− and geometric structure. − Density functional theory (DFT) calculations suggest that by varying the content of fluorine ad-atoms in pFGs, one can tune their band gap in the range 0–3.1 eV and control their magnetic properties to produce a nonmagnetic semimetal, a nonmagnetic/magnetic metal, or a magnetic/non-magnetic semiconductor. The configuration of fluorine ad-atoms on the graphene lattice is another factor affecting the magnetic properties of pFGs. − …”

Section: Introductionmentioning

confidence: 99%

Variability of C–F Bonds Governs the Formation of Specific Structural Motifs in Fluorinated Graphenes

et al. 2019

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Fluorinated graphenes (FGs) are key precursors for the synthesis of many graphene derivatives that significantly expand the application potential of graphene-based materials. The reactivity of FGs is rather surprising because the C−F bond is considered to be one of the strongest single covalent bonds in organic chemistry. However, its strength in FGs varies from 25.6 to 118.2 kcal/mol, depending on the configuration of fluorine ad-atoms. This variability is reflected in the formation of specific structural motifs and topological features during fluorination and defluorination processes; whereas defluorination favors formation of π-conjugated chains, following the path of the weakest C−F bonds, fluorination is driven both by thermodynamics and stochasticity, leading to diverse fluorination patterns. Individual motifs vary in their electronic structures, having either metallic or semiconducting character. We rationalize the complex 2D chemistry of FGs using empirical rules that predict the structural and underlying electronic/magnetic properties of these materials.

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Section: Introductionmentioning

confidence: 99%

Variability of C–F Bonds Governs the Formation of Specific Structural Motifs in Fluorinated Graphenes

et al. 2019

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“…15 Graphene fluorination reactions in an aqueous solution of hydrofluoric acid were theoretically investigated by Lvova. 16 The interaction of F-and FHF-ions with single-crystal graphene and the grain-boundary-containing graphene surface were simulated. A grain boundary affects the interaction process; the fluorination activation energy decreases, and the heat of adsorption increases compared to defect-free graphene.…”

Section: Introductionmentioning

confidence: 99%

Fluorinated graphene films with graphene quantum dots for electronic applications

Antonova

Nebogatikova

Prinz

2016

Journal of Applied Physics

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This work analyzes carrier transport, the relaxation of non-equilibrium charge, and the electronic structure of fluorinated graphene (FG) films with graphene quantum dots (GQDs). The FG films with GQDs were fabricated by means of chemical functionalization in an aqueous solution of hydrofluoric acid. High fluctuations of potential relief inside the FG barriers have been detected in the range of up to 200 mV. A phenomenological expression that describes the dependence of the time of non-equilibrium charge emission from GQDs on quantum confinement levels and film thickness (potential barrier parameters between GQDs) is suggested. An increase in the degree of functionalization leads to a decrease in GQD size, the removal of the GQD effect on carrier transport, and the relaxation of non-equilibrium charge. The study of the electronic properties of FG films with GQDs has revealed a unipolar resistive switching effect in the films with a relatively high degree of fluorination and a high current modulation (up to ON/OFF $ 10 4 -10 5 ) in transistorlike structures with a lower degree of fluorination. 2D films with GQDs are believed to have considerable potential for various electronic applications (nonvolatile memory, 2D connections with optical control and logic elements).

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Methods of Synthesis and Physicochemical Properties of Fluorographenes

Lvova

Annenkov

2019

Handbook of Graphene

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Theoretical study of graphene functionalization by F− and FHF− ions from associates with water molecules

Cited by 11 publications

References 23 publications

Variability of C–F Bonds Governs the Formation of Specific Structural Motifs in Fluorinated Graphenes

Variability of C–F Bonds Governs the Formation of Specific Structural Motifs in Fluorinated Graphenes

Fluorinated graphene films with graphene quantum dots for electronic applications

Methods of Synthesis and Physicochemical Properties of Fluorographenes

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