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Absence of a stable atomic structure in fluorinated graphene

Title
Absence of a stable atomic structure in fluorinated graphene
Author
Bukhvalov, Danil
Keywords
SOLID-STATE NMR; MAGNETIC-PROPERTIES; OXIDE; SPECTROSCOPY; DFT; C2F
Issue Date
2016-06
Publisher
ROYAL SOC CHEMISTRY
Citation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v. 18, NO 19, Page. 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.
URI
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP01631F#!divAbstracthttps://repository.hanyang.ac.kr/handle/20.500.11754/72447
ISSN
1463-9076; 1463-9084
DOI
10.1039/c6cp01631f
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > CHEMISTRY(화학과) > Articles
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