Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index.

Abstract

This study proposes the unsaturated coordination index, σ, as a potential descriptor of the stability of metal-oxide surfaces cleaved from bulk. The value of σ, the number of missing bonds per unit area, can be obtained very quickly using only crystallographic data, namely, the bulk geometry. The surface energies of various binary oxides, with and without atom relaxation, were calculated. Their correlations with σ had good coefficients of determination (R2) values, particularly in high-symmetry crystals. The proposed descriptor is very useful for an initial evaluation of stable metal-oxide surfaces without conducting any surface model calculations.