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Density functional calculations of (111) surfaces of Au, Cu, Pt and Ni


Crljen, Željko; Šokčević, Damir; Brako, Radovan; Lazić, Predrag
Density functional calculations of (111) surfaces of Au, Cu, Pt and Ni // 9th Joint Vacuum Conference / Leisch, M.; Winkler, A. (ur.).
Graz, Austrija: HTU GmbH, Graz University of Technology, 2002. (poster, međunarodna recenzija, sažetak, znanstveni)


Naslov
Density functional calculations of (111) surfaces of Au, Cu, Pt and Ni

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

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
9th Joint Vacuum Conference / Leisch, M.; Winkler, A. - Graz, Austrija : HTU GmbH, Graz University of Technology, 2002

Skup
9th Joint Vacuum Conference

Mjesto i datum
Schloss Seggau bei Leibnitz, Austrija, 16.-20.06. 2002.

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Density functional calculations; Surface energy; Surface relaxation and reconstruction; Surface stress; Low index single crystal surface; Copper; Gold; Platinum; Nickel

Sažetak
We have performed density functional calculations of (111) surfaces of Au, Cu, Ni 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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
0098001

Ustanove
Institut "Ruđer Bošković", Zagreb