title: D-alaninol adsorption on Cu(100): photoelectron spectroscopy and first-principles calculations.
abstract: The adsorption of a single molecule of the D-enantiomer of alaninol (2-amino-1-propanol) on the surface of Cu(100) is investigated through density functional theory calculations. Different possible adsorption sites for D-alaninol are tested, and it is found that the most stable configuration presents both amino and hydroxyl group covalently interacting with "on top" copper atoms. The electronic structure is analyzed in detail and compared with experimental photoelectron spectra. Another adsorption structure in which a dehydrogenation process is assumed to occur on the amino group is analyzed and provides a possible explanation of the valence band electronic structure and of the experimentally observed N 1s core-level shift at full coverage, where a self-assembled ordered chiral monolayer is formed on the copper surface.
authors.affiliation: Istituto di Struttura della Materia (CNR-ISM), Via Fosso del Cavaliere 100, 00133 Rome, Italy. paola.gori@ism.cnr.it
authors.forename: Paola
authors.initials: P
authors.lastname: Gori
authors.forename: Giorgio
authors.initials: G
authors.lastname: Contini
authors.forename: Tommaso
authors.initials: T
authors.lastname: Prosperi
authors.forename: Daniele
authors.initials: D
authors.lastname: Catone
authors.forename: Stefano
authors.initials: S
authors.lastname: Turchini
authors.forename: Nicola
authors.initials: N
authors.lastname: Zema
authors.forename: Amedeo
authors.initials: A
authors.lastname: Palma
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D008956:Models, Chemical; D011412:Propanolamines / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods; D013237:Stereoisomerism; D013499:Surface Properties
chemical_list: D011412:Propanolamines; C034448:2-aminopropanol; D003300:Copper