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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Microscopic nature of mobile fluoride anions on sp2 carbon surfaces

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Title
Microscopic nature of mobile fluoride anions on sp2 carbon surfaces
Author
Shin, DongbinJung, HyunHan, Sang SooChoi, Cheol HoLee, HosikPark, Noejung
Keywords
Ab initio theory; Carbon material; Electron structures; Fluoride anions; Fluorinated graphite; Graphene plane; Graphitic materials; Ionic interaction
Issue Date
201305
Publisher
ELSEVIER SCIENCE BV
Citation
CHEMICAL PHYSICS LETTERS, v.570, no., pp.85 - 89
Abstract
We use ab initio theories to investigate the configuration of the mobile fluoride acceptor anions on sp(2)-bonded carbon materials. We find that trifluoride anion (F-3(-1)) is bound onto the graphene plane through ionic interaction, shifting the Fermi level rigidly without perturbing the pi electron structures. This suggests that the F-3(-1) can easily migrate, generating hole carriers in graphitic materials. On the other hand, the monatomic fluoride anion is not stable against the formation of the C-F bond, and F-2 molecule does not adsorb. We suggest that the widely debated semi-ionic C-F bond is not a relevant model for fluorinated graphites.
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DOI
http://dx.doi.org/10.1016/j.cplett.2013.03.042
ISSN
0009-2614
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