Potential Energy of a Gold Atom Adsorbed on Stepped Surface of Sodium Chloride Crystal

Abstract

The potential energy of an isolated gold atom on a stepped NaCl (1 0 11) surface is calculated by using dispersion, electrostatic and repulsive potentials. The calculation is performed by summation over nearly 800 neighbour ions, taking into account the effect of substrate surface ion relaxations due to the presence of the straight single high step. The potential energy obtained has a pair of minimum values (-1.16 eV) in the vicinity of each sodium ion site on the lower terrace along a step line. The result is used to examine the surface diffusion of an adatom in the vicinity of stepped surfaces.