Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102253
Title: Absence of a stable atomic structure in fluorinated graphene
Authors: Boukhvalov, D. W.
Issue Date: 2016
Publisher: Royal Society of Chemistry
Citation: Boukhvalov D. W. Absence of a stable atomic structure in fluorinated graphene / D. W. Boukhvalov. — DOI 10.1039/c6cp01631f // Physical Chemistry Chemical Physics. — 2016. — Vol. 18. — Iss. 19. — P. 13287-13293.
Abstract: Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination is considerably less energetically favorable. Existence of these stable patterns oriented along the armchair direction makes possible the synthesis of various CFx structures. The combination of strong distortion of the nonfluorinated graphene sheet with the doping caused by the polar nature of C-F bonds reduces the energy cost of migration and the energy of migration barriers, making possible the migration of fluorine atoms on the graphene surface as well as transformation of the shapes of fluorinated areas. The decreasing energy cost of migration with increasing fluorine content also leads to increasing numbers of single fluorine adatoms, which could be the source of magnetic moments. © the Owner Societies 2016.
URI: http://hdl.handle.net/10995/102253
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84971246319
PURE ID: 872983
ISSN: 14639076
DOI: 10.1039/c6cp01631f
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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