Metal/Alq3 interactions in organic light emitting devices: The different roles of Mg, Al, and Li atoms
| Autor: | Ruiqin Zhang, W. C. Lu, Chun-Sing Lee, Shuit-Tong Lee, L. S. Hung |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
Quinoline
General Physics and Astronomy chemistry.chemical_element law.invention Metal Crystallography chemistry.chemical_compound chemistry Aluminium law Computational chemistry visual_art Molecular vibration Atom visual_art.visual_art_medium Molecule Density functional theory Physical and Theoretical Chemistry Light-emitting diode |
| Zdroj: | The Journal of Chemical Physics. 116:8827-8837 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1470196 |
| Popis: | The geometrical and electronic structures of tris(8-hydroxy-quinoline)aluminum (Alq3) molecule interacting with low work function metals of Mg, Al, and Li used in organic light emitting devices have been studied by first-principle calculations using density functional theory. We found that energetically the most favorable complexation for the interacting systems is the metal atom inserting into the core of the Alq3 molecule with the metal atom bridging two oxygen atoms and being coplanar with one of the quinoline ligands. The related various core level Al(2p), O(1s), and N(1s) energy shifts and the characteristic vibrational modes determined consequently are in reasonable agreements with the available experimental data. The cohesion energies (Ec) of the metal-Alq3 complexes increase in the order of Ec(Mg) |
| Databáze: | OpenAIRE |
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