DFT study of bridge atom dependence of absorption and emitting wavelength of tridentate ligand chelates of aluminum

International Journal of Quantum Chemistry

Volumn 98, Issue 3, 2004, Pages 325-334

  Kan, Ying ^a   Wu, Guo Shi ^a   Wang, Li Duo ^a   Qiu, Yong ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

Density of states (DOS); Organic light emitting diodes (OLEDs); Projected density of states (PDOS)

Indexed keywords

AMORPHOUS FILMS; BAND STRUCTURE; BENZENE; CHELATION; ELECTRONIC STRUCTURE; EVAPORATION; LIGHT EMITTING DIODES; METALLIC FILMS; PROBABILITY DENSITY FUNCTION;

DENSITY OF STATES (DOS); LIGAND CHELATES; ORGANIC LIGHT-EMITTING DIODES (OLED); PROJECTED DENSITY OF STATES (PDOS);

ALUMINUM COMPOUNDS;

EID: 2542448614     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20009     Document Type: Article

References (24)

1. Sheats, J. R.; Antoniadis, H.; Hueschen, M.; Leonard, W.; Miller, J.; Moon, R.; Roitman, D.; Stocking, A. Science 1996, 273, 884.
2. Tang, C. W.; Van Slyke, S. A. Appl Phys Lett 1987, 51, 913.
3. Curioni, A.; M., Boero; W Andreoni. Chem Phys Lett 1998, 294, 263.
4. Sano, K.; Kawata, Y.; Urano, T. I.; Mori, Y. J Mater Chem 1992, 2, 767.
5. Johansson, N.; Osada, T.; Stafstrom, S.; Salaneck, W. R.; Parente, V.; dos Santos D. A.; Crispin, X.; J. Brédas, L. J Chem Phys 1999, 111, 2157-2152.
6. Naito, K.; Miura, A. J Phys Chem 1993, 97, 6240.
7. Han, E. M.; Lee, M. D.; Yamamoto, N.; Fujihira, M. Thin Solid Films 1996, 273, 202-208.
8. Bryan, P. S.; Lovecchio, F. V.; Van Slyke, Rochester, S. A. US Patent 1992; 5141671.
9. Shao, Y.; Qiu, Y.; Hu, W.; Hong X. Adv Mater Opt Electron 2000, 10, 285.
10. Shao, Y.; Liu, Y.; Qiu, Y. Funct Mater [in Chinese] 2001, 32, 662.
11. Zhang, R. Q.; Lee, C. S.; Lee, S. T. J Chem Phys 2000, 112, 8614.
12. Zhang, R. Q.; Lee, C. S.; Lee, S. T. Chem Phys Lett 2000, 326, 413.
13. Zhang, R. Q.; Hou, X. Y.; Lee, S. T. Appl Phys Lett 1999, 74, 1612.
14. Zhang, R. Q.; Lee, C. S.; Lee, S. T. Appl Phys Lett 1999, 75, 2418.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 98; Revision A.9; Gaussian: Pittsburgh, PA, 1998.
16. Becke, A. D.. Phys Rev A 1998, 38, 3098.
17. Lee, C.; Yang, W. T.; Parr, R. G. Phys Rev B 1988, 37, 785.
18. Sakanone, K.; Motoda, M.; Sugimoto, M.; Sakaki, S. J Phys Chem A 1999, 103, 5551.
19. Kohn, W.; Sham, L. J Phys Rev 1965, 140, A1133-A1138.
20. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998,108, 4439.
21. Bauernschmitt, R.; Ahlrichs, R. Chem Phys Lett 1996, 256, 454.
22. Furch, F. J Chem Phys 2001, 114, 5982.
23. Curioni, A.; Andreoni, W.; Treusch, R.; Himpsel, F. J.; Haskal, E.; Seidler, P.; Heske, C.; Kakar, S.; van Buuren, T.; Terminello, L. J Appl Phys Lett 1998, 72, 1575.
24. Grimme, S.; Parac, M. Chem Phys Chem 2003, 3, 292.