Absolute Surface Step Energies: Accurate Theoretical Methods Applied to Ceria Nanoislands

Abstract

Steps are ubiquitous structural features present on surfaces. They often exhibit unique physical and chemical properties, which in many cases are of even greater practical importance than the respective properties of surface terraces. Herein, we present two new methods to derive absolute values of surface step energies from electronic structure calculations, the efficiency and accuracy of which are superior to the methods previously employed. Application of these advanced methods allowed us to successfully explain the multitude of nanoisland shapes and orientations observed to form on CeO₂(111) films via scanning tunneling microscopy studies. These methods are readily applicable to various systems and provide insights into the abundance and form of two-dimensional nanostructures, which are controlled by step energies