Dynamic Diastereomerism on Chiral Surfaces

Adsorption of chiral molecules on chiral surfaces implies diastereomerism, evident in the adoption of distinct adsorption geometries. We show here that this diastereomerism produces a signature in the motion of chiral molecules desorbing from a chiral surface. The rotations of S-and R-alanine molecules are analyzed upon desorption from R-Cu{531} using first-principles molecular dynamics simulations. S-Ala molecules exhibit a larger angular momentum, with a clear preference for one rotational sense, whereas no such preference is observed for R-Ala molecules upon desorption from this surface. These trends would be reversed for desorption from the S-Cu{531} surface. Possible applications include chiral separation techniques and enantiospe-cific sensors.

Automated summary

Adsorption of chiral molecules on chiral surfaces leads to diastereomerism, resulting in different adsorption geometries. Through first-principles molecular dynamics simulations, we demonstrate that this diastereomerism is reflected in the desorption motion of chiral molecules from a chiral surface. When desorbing from R-Cu{531}, S-Ala molecules show larger angular momentum and a preference for one rotational direction, while R-Ala molecules do not exhibit such preference. These trends are reversed for desorption from S-Cu{531}. Potential applications include chiral separation techniques and enantiospecific sensors.