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Bibliographic record number: 110908

Journal

Authors: Crljen, Željko; Šokčević, Damir; Brako, Radovan; Lazić, Predrag
Title: DFT calculations of (111) surfaces of Au, Cu, and Pt: stability and reconstruction
( DFT calculations of (111) surfaces of Au, Cu, and Pt: stability and reconstruction )
Source: Vacuum (0042-207X) 71 (2003), 1-2; 101-106
Paper type: article
Keywords: Density functional calculations; Surface energy; Surface relaxation and reconstruction; Su rface stress; Low index single crystal surface; Copper; Gold; Platinum;
( Density functional calculations; Surface energy; Surface relaxation and reconstruction; Su rface stress; Low index single crystal surface; Copper; Gold; Platinum; )
Abstract:
We have performed density functional theory (DFT) calculations of (111) surfaces of Au, 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, relaxation around adsorbates, etc.
Project / theme: 0098001
Original language: eng
Citation databases: Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL cjelovitog rada:
Google Scholar: DFT calculations of (111) surfaces of Au, Cu, and Pt: stability and reconstruction



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