Monte Carlo Study of Reconstruction of the Au (110) Surface Using Equivalent Crystal Theory

Abstract

AbstractThe (110) surface of gold is known experimentally to undergo a 1 × 2 reconstruction which is believed to be of the “missing row” type. There have been a number of theoretical studies of the energetics and geometry of this reconstruction. In this work, we present new results obtained using two versions of the Equivalent Crystal Theory (ECT). The ECT has proven to be quite accurate in providing predictions of surface energies and planar relaxations. The extended version of the ECT has been modified to better describe such quantities as elastic constants and shear energies. We have computed the energetics and geometry of the missing-row reconstructed surface, in both unrelaxed and relaxed form, using a Monte Carlo energy minimization technique, allowing relaxation of the positions of atoms up to three layers deep. We compare these results with previous theoretical work and with available experimental data.