Energetics of steps and kinks on Ag and Pt using equivalent crystal theory (ECT)

Abstract

Using the equivalent crystal theory (ECT), we have calculated the energies of steps and kinks on vicinal {001} and {111} surfaces of Ag and Pt. We compare with some semiempirical calculations, particularly our recent embedded atom method (EAM) results, and with available experimental data, considering both trends and magnitudes: ECT values are roughly double those from EAM, and may well be more accurate. Like EAM, ECT incorrectly predicts an instability of Ag{110} towards missing row reconstruction.