Which values do you get for the adsorption energy of one 4-ABA molecule on the surface of Al2O3 and how do the values of configuration where the molecule interacts via the carboxylic group differ from other configurations (e.g. a flat one or an interaction via the amino group)?
Anonymous said…
Dear Fabian, thank you very much for your questions. Preliminarily, the calculated adsorption energy for an 4-ABA molecule with the carboxylate group attached to the surface is always greater than 2 eV. This is in both, the mono or bidentate interactions of the carboxylate group with the surface. In the case of the interaction with the amino group of 4-ABA, the adsorption energy is significantly lower (c.a. 1 eV or less). These results are without considering competition with water.
The above comment comes out as anonymous by my (Ana Montero-Alejo :-) mistake. I take this opportunity to add that I am referring to thermodynamically favorable adsorption energies, that is, negative values.
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