Microscopic nature of mobile fluoride anions on sp2 carbon surfaces
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- Microscopic nature of mobile fluoride anions on sp2 carbon surfaces
- Shin, Dongbin; Jung, Hyun; Han, Sang Soo; Choi, Cheol Ho; Lee, Hosik; Park, Noejung
- Ab initio theory; Carbon material; Electron structures; Fluoride anions; Fluorinated graphite; Graphene plane; Graphitic materials; Ionic interaction
- Issue Date
- ELSEVIER SCIENCE BV
- CHEMICAL PHYSICS LETTERS, v.570, no., pp.85 - 89
- 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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