Predicting surface free energies with interatomic potentials and electron counting

Current interatomic potentials for compound semiconductors, such as GaAs, fail to correctly predict the ab initio calculated and experimentally observed surface reconstructions. These potentials do not address the electron occupancies of dangling bonds associated with surface atoms and their well established role in the formation of low-energy surfaces. The electron counting rule helps account for the electron distribution among covalent and dangling bonds, which, when applied to GaAs surfaces, requires the arsenic dangling bonds to be fully occupied and the gallium dangling bonds to be empty. A simple method for linking this electron counting constraint with interatomic potentials is proposed and used to investigate energetics of the atomic scale structures of the GaAs(001) surface using molecular statics methods.