Microscopic nature of mobile fluoride anions on sp2 carbon surfaces

Dongbin Shin; Hyun Jung; Sang Soo Han; Cheol Ho Choi; Hosik Lee; Noejung Park

doi:10.1016/j.cplett.2013.03.042

Microscopic nature of mobile fluoride anions on sp² carbon surfaces

Dongbin Shin
, Hyun Jung
, Sang Soo Han
, Cheol Ho Choi
, Hosik Lee
, Noejung Park

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

We use ab initio theories to investigate the configuration of the mobile fluoride acceptor anions on sp²-bonded carbon materials. We find that trifluoride anion (F3-1) is bound onto the graphene plane through ionic interaction, shifting the Fermi level rigidly without perturbing the π electron structures. This suggests that the F3-1 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 F₂ molecule does not adsorb. We suggest that the widely debated semi-ionic C-F bond is not a relevant model for fluorinated graphites.

Original language	English
Pages (from-to)	85-89
Number of pages	5
Journal	Chemical Physics Letters
Volume	570
DOIs	https://doi.org/10.1016/j.cplett.2013.03.042
State	Published - 2013

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10.1016/j.cplett.2013.03.042

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title = "Microscopic nature of mobile fluoride anions on sp2 carbon surfaces",

abstract = "We use ab initio theories to investigate the configuration of the mobile fluoride acceptor anions on sp2-bonded carbon materials. We find that trifluoride anion (F3-1) is bound onto the graphene plane through ionic interaction, shifting the Fermi level rigidly without perturbing the π electron structures. This suggests that the F3-1 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 F2 molecule does not adsorb. We suggest that the widely debated semi-ionic C-F bond is not a relevant model for fluorinated graphites.",

author = "Dongbin Shin and Hyun Jung and Han, \{Sang Soo\} and Choi, \{Cheol Ho\} and Hosik Lee and Noejung Park",

year = "2013",

doi = "10.1016/j.cplett.2013.03.042",

language = "English",

volume = "570",

pages = "85--89",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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TY - JOUR

T1 - Microscopic nature of mobile fluoride anions on sp2 carbon surfaces

AU - Shin, Dongbin

AU - Jung, Hyun

AU - Han, Sang Soo

AU - Choi, Cheol Ho

AU - Lee, Hosik

AU - Park, Noejung

PY - 2013

Y1 - 2013

N2 - We use ab initio theories to investigate the configuration of the mobile fluoride acceptor anions on sp2-bonded carbon materials. We find that trifluoride anion (F3-1) is bound onto the graphene plane through ionic interaction, shifting the Fermi level rigidly without perturbing the π electron structures. This suggests that the F3-1 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 F2 molecule does not adsorb. We suggest that the widely debated semi-ionic C-F bond is not a relevant model for fluorinated graphites.

AB - We use ab initio theories to investigate the configuration of the mobile fluoride acceptor anions on sp2-bonded carbon materials. We find that trifluoride anion (F3-1) is bound onto the graphene plane through ionic interaction, shifting the Fermi level rigidly without perturbing the π electron structures. This suggests that the F3-1 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 F2 molecule does not adsorb. We suggest that the widely debated semi-ionic C-F bond is not a relevant model for fluorinated graphites.

UR - https://www.scopus.com/pages/publications/84877023410

U2 - 10.1016/j.cplett.2013.03.042

DO - 10.1016/j.cplett.2013.03.042

M3 - Article

AN - SCOPUS:84877023410

SN - 0009-2614

VL - 570

SP - 85

EP - 89

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Microscopic nature of mobile fluoride anions on sp² carbon surfaces

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