Orbital hybridization mechanism for the enhanced photoluminescence in edge-functionalized sp2 carbon clusters

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

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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 sp2 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
Publication statusPublished - 2016 Nov 1

Bibliographical note

Funding Information:
This work was supported by the National Research Foundation of Korea ( 2015R1C1A1A01055922 , 2014R1A2A1A11052829 ).

Publisher Copyright:
© 2016 Elsevier Ltd

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)


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