DFT calculations of (111) surfaces of Au, Cu, and Pt: stability and reconstruction

We have performed density functional theory (DFT) calculations of (111) surfaces of An, Cu, and Pt using a slab geometry with periodic boundary conditions. We have calculated the energy of ideal clean surfaces and of surfaces with the top layer of atoms shifted along the surface plane to energetically less favourable positions. We have also found the effective force constants between the atoms in the first layer, the surface energies and the intrinsic tensile stress of the surfaces. We have used these values to estimate the stability of the surfaces towards a quasi-one-dimensional reconstruction described by the Frenkel-Kontorova model. Our results show that Pt(111) and Au(111) surfaces reconstruct by forming a denser surface layer, and Cu(111) does not, in agreement with experiment. Our results are also relevant to other various properties of these surfaces, including self-diffusion and relaxation around adsorbates. (C) 2003 Elsevier Science Ltd. All rights reserved.