Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. Founded at 2009

Ab initio calculations of the crystalline and electronic structure of 5-7 fluorographene varieties

M.E. Belenkov, V.M. Chernov

Chelyabinsk State University

DOI: 10.26456/pcascnn/2020.12.326

Original article

Abstract: First-principle calculations of the structural and electronic properties of two new polymorphic varieties of fluorographene were performed using the density functional theory method. New layers of fluorographene can be formed during chemical adsorption of fluorine on the surface of 5 – 7 graphene layers. The structure of the layer of the first type is more deformed in comparison with the structure of the second type (deformation parameters DefT1 = 60,48° and DefT2 = 31,51°). Sublimation energies and band gaps are 13,85, 14,17 eV/(CF), and 4,09, 3,32 eV for CF – L5-7 layers of T1, T2 types, respectively

Keywords: graphene, fluorographene, ab initio calculations, crystal structure, electronic properties, polymorphism

  • Maxim E. Belenkov – postgraduate student of Radiophysics and Electronics Department, Physical Faculty, Chelyabinsk State University
  • Vladimir M. Chernov – Dr. Sc., Full Professor of Radiophysics and Electronics Department, Physical Faculty, Chelyabinsk State University

Reference:

Belenkov M.E., Chernov V.M. Ab initio raschety kristallicheskoj i elektronnoj struktury polimorfov 5-7 ftorografena [Ab initio calculations of the crystalline and electronic structure of 5-7 fluorographene varieties], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2020, issue 12, pp. 326-337. DOI: 10.26456/pcascnn/2020.12.326. ⎘

Full article (in Russian): download PDF file

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