Adsorption of alanine on a Ni(111) surface: A multiscale modeling oriented density functional study

A first principle density functional study of the adsorption of neutral and zwitterionic alanine on the Ni(111) surface is presented. Adsorption energies and geometries are reported for a set of possible initial orientations of both alanine forms with respect to the surface. The most energetically favorable adsorption of neutral alanine occurs via the bonding of the nitrogen to the top site. Adsorption of zwitterionic alanine is possible only via the bonding of one oxygen to the bridge site. Application of the current results to a multiscale modeling of oligopetides interacting with metal surfaces is discussed.