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DFT calculations of (111) surfaces of Au, Cu, and Pt: stability and reconstruction (CROSBI ID 99488)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Crljen, Željko ; Šokčević, Damir ; Brako, Radovan ; Lazić, Predrag DFT calculations of (111) surfaces of Au, Cu, and Pt: stability and reconstruction // Vacuum, 71 (2003), 1-2; 101-106-x

Podaci o odgovornosti

Crljen, Željko ; Šokčević, Damir ; Brako, Radovan ; Lazić, Predrag

engleski

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 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.

Density functional calculations; Surface energy; Surface relaxation and reconstruction; Su rface stress; Low index single crystal surface; Copper; Gold; Platinum;

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Podaci o izdanju

71 (1-2)

2003.

101-106-x

objavljeno

0042-207X

Povezanost rada

Fizika

Indeksiranost