Orbital hybridization mechanism for the enhanced photoluminescence in edge-functionalized sp 2 carbon clusters
| Autor: | Il Seung Youn, Geunsik Lee, Byeong Su Kim, Yuri Choi, Byungkyun Kang |
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| Rok vydání: | 2016 |
| Předmět: |
Chemical substance
Photoluminescence Orbital hybridisation Oscillator strength Chemistry Nanotechnology 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Crystallography Atomic orbital Cluster (physics) General Materials Science Molecular orbital 0210 nano-technology Science technology and society |
| Zdroj: | Carbon. 109:418-427 |
| ISSN: | 0008-6223 |
| DOI: | 10.1016/j.carbon.2016.06.007 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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