Molecular ans solid state Alq3 interaction with Mg: a first principles study

The interaction between Mg and 8-hydroxyquinolinealuminum, Alq3, is investigated via ab initio molecular dynamics based on density-functional theory. We model the Alq3 thin film both with a single Alq3 molecule in vacuo as is usually done in the literature and with an Alq3 crystalline structure. Comparing the results from these two models, we show that bulk calculations provide a better description of the chemical processes involved, allowing the Mg atom to react with two neighboring Alq3 molecules, as was alluded to in a previous publication S. Meloni, A. Palma, A. Kahn, J. Schwartz, and R. Car, J. Am. Chem. Soc. 125, 7808 2003. Moreover, core-level shift calculations are in good agreement with experimental measurements only when using the solid phase approach. We also propose a different interpretation of the Al2p experimental core level presented in a previous work