Algorithm for Automatic Detection of Surface Atoms

Abstract

Automated identification of surface atoms is very convenient when, for instance, finding atoms that may desorb from a catalyst surface. The proposed algorithm for automated identification is based on the geometry of atom positions and quantifies the solid angle of “open space” around an atom. The solid angle is 2π sr for a prototypical surface atom, while the angle would be larger than 2π sr for a step edge atom, slightly larger than π sr for a surface atom at the foot of a step, and much smaller than π sr for a subsurface atom. The algorithm is expected to accelerate analysis of surface defects of slabs and nanoparticles and contribute to, for example, catalyst design.