Theoretical investigation of the characterization of 5-substituted tris (8-quinolinolate) Alumminum (Ⅲ) derivatives.
| Autor: | Hung-I Lin, 林宏益 |
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| Rok vydání: | 2008 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 96 This thesis uses theoretical and computational methods is the density function theory (DFT) to predict various electronic properties of Alq3 and its derivatives. In this study, the ph was connected to the 4、5 position of Alq3 molecule and connect a series of electron donate (or withdraw) group on the ph further in order to investigate the influence of HOMO, LUMO, energy gap and absorption wavelength. Receives using the density functional theory with B3LYP functional to calculated the orbital energies of HOMO, LUMO, energy gap(Egap), and absorption wavelengths of Alq3 and its derivatives. According to calculating result, the Egap has the same tendency with the experimental value. This study provides a sample and satisfying method which may be applied to design new materials and for the aim of reducing time consumption, we can calculate the energy gap of materials. It can be compared with experimental data. Finally, by constructing a system which contains the information of energy gap and absorption wavelengths effective method for scientist to confirm the results of experiment. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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