The adsorption of l-lysine on Cu(1 1 0) surface was studied using periodic DFT. The geometry is discussed in terms of the molecular electrostatic interactions, and electronic properties such as DOS. An STM image was simulated and compared with our recently obtained experimental results. Compelling evidence of the μ3 adsorption geometry and the open row adsorption pattern of the adlayer is provided. The stability of the geometry of the adlayer is explained in terms of a subtle interplay between inter-molecular repulsive interactions, inter-molecular H-bonds, and surface tension of the copper surface. The relative orientation of the l-lysine molecules is discussed using the electrostatic potential, explaining the formation of chiral adsorption assemblies.