Study of Organic-Inorganic Interface on Metal Surfaces

Simona Irrera, Dominique Costa

Istituto di Struttura della Materia (CNR), Italy

Chirality is the symmetry property of objects which exist in two mirror-like forms and the importance of such property is addressed by the fact that life is based on chiral biomolecules; an attractive area is the study of chiral surfaces which can act as heterogeneous catalysts and sensors. This work reports about the study of chemisorption of an aminoalcohol (alaninol) on a metal substrate, Cu (100). This system has been investigated systematically by using the Vienna Ab-initio Simulation Package (VASP) which performs periodical density functional theory (DFT) calculations. This approach is focused on obtaining a final chemisorption model and new insight at the photoelectron spectra providing core electrons binding energies to be compared with the experimental data (XPS). The fruitful interchange between experimental and theoretical investigations is crucial to elucidate the interplay between geometric structure and electronic response for oriented systems. At the first stage, considering the high range of possible structures, a selection has been made on the base of the experimental values of XPS and UPS finally indicating three possible connectivities that is through the Hydroxylic group, the Amino group or both; XPS spectroscopic responses of those three possible adsorption modes have been evaluated and compared with experimental data.