The local adsorption geometry and electronic structure of alanine on Cu{110}

Abstract The adsorption of alanine on Cu{1 1 0} was studied by a combination of near edge X-ray absorption fine structure (NEXAFS) spectroscopy, X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT). Large chemical shifts in the C 1s, N 1s, and O 1s XP spectra were found between the alanine multilayer and the chemisorbed 2 - 2 5 3 and pseudo-(3 × 2) alaninate layers. From C, N, and O K-shell NEXAFS spectra the tilt angles of the carboxylate group (≈26° in plane with respect to [ 1 1 ¯ 0 ] and ≈45° out of plane) and the C–N bond angle with respect to [ 1 1 ¯ 0 ] could be determined for the pseudo-(3 × 2) overlayer. Using this information three adsorption geometries could be eliminated from five p (3 × 2) structures which lead to almost identical heats of adsorption in the DFT calculations between 1.40 and 1.47 eV/molecule. Due to the small energy difference between the remaining two structures it is not unlikely that these coexist on the surface at room temperature.