Molecular and solid-state (8-hydroxy-quinoline)aluminum interaction with magnesium: A first-principles study

The interaction between Mg and (8-hydroxyquinoline)aluminum, (Alq3), is examined via ab initio molecular dynamics based on density functional theory. The results obtained from two models reveal that bulk calculations provide a better description of the chemical processes involved, allowing the Mg atom to react with two neighboring Alq3 molecules and the core-level shift calculations are in good agreement with experimental measurements only when using the solid phase approach.