Simulation Study on Adsorption Characteristics of Aspartate on the Calcite (104) Surface

The adsorption properties of H₂O and aspartate (ASP) molecules on the calcite (104) surface were calculated by the density functional theory (DFT) method, and the adsorption configurations of different surface structures were compared. The results show that the adsorption of ASP molecules on the surface of calcite is stronger than that of H₂O molecules, and it is easier to bind to the surface of calcite. The adsorption energy of the ASP molecule on the surface of the steps is obviously higher than that on the terraces, which is more conducive to the adsorption of amino acids. These results contribute to understanding the mechanism by which ASP molecules participate in the formation of calcite structures in organisms.