Abstract
Herein, we report a detailed adsorption process of acetic acid (AA) as a model for the head group of carboxylic acid self-assembled monolayers on Cu and Cu2O (111) surfaces and the effect of diethyl zinc (DEZ) on its adsorption geometry on Cu2O (111) using quantum chemical calculations. The most stable adsorption configurations were obtained considering electrostatic potential compatibility from the molecule and surface. Overall, the adsorption behavior revealed bidentate binding as the most stable configuration. Weak van der Waals interactions are key in AA adsorption on Cu (111), while in Cu2O (111), coordination and hydrogen bonds dominated the interaction. AA adsorption geometry on Cu2O revealed that DEZ has no significative impact on the carbonyl-chemisorbed AA and bidentate adsorption modes. These results highlight the significance of the different adsorption modes for achieving area-selective deposition using atomic layer deposition and soft removal SAM molecules.
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