. Self-assembled monolayers of alkylphosphonic acids on aluminum oxide surfaces -A theoretical study. Zeitschrift für Anorganische und Allgemeine Chemie, 2010, 636 (8) (001) and boehmite γ-AlOOH (010) surface models. Mono-, bi-, and tridentate adsorption modes have been considered. In addition, the organization of single adsorbed molecules has been compared to the organization at full surface coverage. The height (thickness) of the self-assembled monolayers is always shorter than the length of the phosphonic acid molecules due to tilting of the alkyl chains. Tilt angles at full surface coverage are very similar to the tilt angle of a single adsorbed molecule, indicating that the density of the self-assembled monolayers is limited by the density of adsorption sites. The lateral interactions between alkyl chains are evidenced by small torsions of the adsorbed molecules, which may serve to minimize the repulsion forces between interchain hydrogen atoms. Similar tilt angles have been obtained for mono-, bi-, and tridentate adsorptions. Hence, the coordination mode cannot be characterized by the molecule tilting.____________ [a]