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
Supramolecular organization of chiral molecules on metallic surfaces: D-alaninol on Cu(100) as a case study
Gori P;Contini G;Prosperi T;Zema N;Ronci F;Colonna S;Cricenti A;Turchini S;Catone D;Palma A
2010
Abstract
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 experimentsFile in questo prodotto:
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