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


Microscopic nature of mobile fluoride anions on sp2 carbon surfaces

DC Field Value Language Shin, Dongbin ko Jung, Hyun ko Han, Sang Soo ko Choi, Cheol Ho ko Lee, Hosik ko Park, Noejung ko 2014-04-10T02:17:38Z - 2013-07-04 ko 2013-05 -
dc.identifier.citation CHEMICAL PHYSICS LETTERS, v.570, no., pp.85 - 89 ko
dc.identifier.issn 0009-2614 ko
dc.identifier.uri -
dc.identifier.uri ko
dc.description.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. ko
dc.description.statementofresponsibility close -
dc.language ENG ko
dc.publisher ELSEVIER SCIENCE BV ko
dc.subject Ab initio theory ko
dc.subject Carbon material ko
dc.subject Electron structures ko
dc.subject Fluoride anions ko
dc.subject Fluorinated graphite ko
dc.subject Graphene plane ko
dc.subject Graphitic materials ko
dc.subject Ionic interaction ko
dc.title Microscopic nature of mobile fluoride anions on sp2 carbon surfaces ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-84877023410 ko
dc.identifier.wosid 000319102100018 ko
dc.type.rims ART ko
dc.description.wostc 0 *
dc.description.scopustc 0 * 2015-02-28 * 2014-08-27 *
dc.identifier.doi 10.1016/j.cplett.2013.03.042 ko
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