Abstract
The adsorption of the D-enantiomer of alaninol (2-amino-1-propanol) on Cu(100) is studied within density functional theory. The case of single molecule adsorption is considered and it is found that three stable adsorption configurations are possible. Molecule–surface interaction occurs either through both the amino and the hydroxyl groups or just through the hydroxyl group. An adsorbed alaninol molecule, dehydrogenated at the amino group, has also been structurally and electronically characterized, with the aim of interpreting X-ray photoelectron spectroscopy (XPS) experiments for the N 1s spectrum in the full-coverage regime. The comparison of calculations with photoemission experiments and scanning tunneling microscopy results provides further insight into the D-alaninol/Cu(100) adsorption mechanism.
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