Supramolecular organization of chiral molecules on metallic surfaces: D-alaninol on Cu(100) as a case study

The adsorption configuration of a chiral amino alcohol, Dalaninol, on Cu(100) is studied with DFT ab-initio calculations. We address the case of the formation of a self-assembled monolayer that is experimentally found when depositing the molecule at room temperature. Preliminary calculations are performed for a cluster of four isolated molecules in gas phase, both at the MP2 and GGA-DFT level. Further results deal with the adsorption on the copper surface. STM images of two candidates structures are simulated and compared with experiments