Orbital hybridization mechanism for the enhanced photoluminescence in edge-functionalized sp 2 carbon clusters

Byungkyun Kang, Yuri Choi, Byeong-Su Kim, Il Seung Youn, Geunsik Lee

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Using the first principles methods, we performed systematic study on the effect of edge-functional groups on the electronic energy levels and the optical properties of sp 2 carbon clusters. It is found that the intrinsic π and π orbitals are weakly altered by oxygen-bearing functional groups, but it is significantly disrupted by pyrrolic groups. Thereby the oscillator strength of the lowest-energy transition is found to be much stronger for the pyrrolic group functionalized cluster than for the carboxyl group. From our results being consistent with the experimental reports, we suggest that the photoluminescence enhancement is caused by a perturbation of the intrinsic frontier molecular orbitals by edge groups.

Original languageEnglish
Pages (from-to)418-427
Number of pages10
JournalCarbon
Volume109
DOIs
Publication statusPublished - 2016 Nov 1

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Carbon clusters
Functional groups
Photoluminescence
Bearings (structural)
Molecular orbitals
Electron energy levels
Optical properties
Oxygen

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

Cite this

Kang, Byungkyun ; Choi, Yuri ; Kim, Byeong-Su ; Youn, Il Seung ; Lee, Geunsik. / Orbital hybridization mechanism for the enhanced photoluminescence in edge-functionalized sp 2 carbon clusters In: Carbon. 2016 ; Vol. 109. pp. 418-427.
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Orbital hybridization mechanism for the enhanced photoluminescence in edge-functionalized sp 2 carbon clusters . / Kang, Byungkyun; Choi, Yuri; Kim, Byeong-Su; Youn, Il Seung; Lee, Geunsik.

In: Carbon, Vol. 109, 01.11.2016, p. 418-427.

Research output: Contribution to journalArticle

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AU - Kang, Byungkyun

AU - Choi, Yuri

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AU - Lee, Geunsik

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