Can desorption be described by the local density formalism?

Abstract

The local spin density approximation, commonly used in modern chemisorption calculations, sometimes provides a spurious description of desorption. Adsorbates can desorb with fractional charge, leading to qualitatively incorrect binding energy curves and induced dipole moments at large distances. However, the true binding-energy curves exhibit a universal nature which allows them to be simply predicted, as exemplified by atomic and molecular chemisorption of oxygen on Pt(111). The exact density functional explanation for the desorption limit is also presented.