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Volume 4
Nano Research & Applications
ISSN: 2471-9838
Page 77
&
JOINT EVENT
October 04-05, 2018 Moscow, Russia
2
nd
Edition of International Conference on
26
th
International Conference on
Advanced Nanotechnology
Materials Technology and Manufacturing Innovations
Advanced Nanotechnology 2018
& Materials-Manufacturing 2018
October 04-05, 2018
Interaction of fluorine with vacancies of graphene
Annenkov Mikhail, N A Lvova
and
D O Popkov
Moscow Institute of Physics and Technology, Russia
C
hemical modification of graphene is a promising method aimed at changing its electronic properties and creating
on its basis quantum structures. Fluorine, as hydrogen, is an element that converts graphene into a semiconductor
material. One of the methods is the fluorination of graphene in aqueous solutions of hydrofluoric acid. The aim of the
work was to study the interaction of F-, FHF- ions and their associates with water molecules with monovacancy and
divacancy defects in graphene by quantum-chemical modeling. The C96H24 cluster modeling ordered graphene had
a hexagonal shape with zigzag edges corresponding to the most stable configuration of the graphene sheet. Our model
and approximation reproduce well the available literature data of the geometry and relative stability of monovacancies
on a pure graphene surface, as well as fluorine adsorption on vacancies. As a result of the investigation, the energy
characteristics of the chemisorption of fluorine from the associates of ions with water molecules were determined. It is
shown that vacancies influence the chemisorption parameters: the activation energy decreases, the heat of adsorption
increases in comparison with the ordered graphene sheet. The dependence of the heat of chemisorption on the degree of
coverage by fluorine is studied. The characteristics of the reaction of vacancy defects with F-, FHF- and hydronium ion are
compared. The results obtained can be useful for determining the optimum regimes for the synthesis of fluorographene
with specified properties under laboratory conditions.
Recent Publications
1. Nebogatikova N A, Antonova I V, Prinz V Ya, et al. (2015) Fluorinated graphene dielectric films obtained from
functionalized graphene suspension: preparation and properties. Phys. Chem. Chem. Phys. 17:13257-13266.
2. Lvova N A and Ananina O Yu (2015) Theoretical study of graphene functionalization by F- and FHF- ions from
associates with water molecules. Comput. Mater. Sci. 101:287-292.
3. Lvova N A, Ananina O Yu and Ryazanova A I (2016) Fluorine and carbon fluoride interaction with a diamond
surface: Quantum-chemical modeling. Comput. Mater. Sci. 124:30-36.
4. S Wang, X Ke, W Zhang, et al. (2014) Fluorine interaction with defects on graphite surface by a first-principles
study. Appl. Surf. Sci. 292:488-493.
5. El-Barbary A A, Telling R H, Ewels C P, et al. (2003) Structure and energetics of the vacancy in graphite. Phys.
Rev. B 68(14):1441071-7.
Annenkov Mikhail et al., Nano Res Appl 2018, Volume 4
DOI: 10.21767/2471-9838-C5-021