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Density functional calculations of (111) surfaces of Au, Cu, Pt and Ni (CROSBI ID 483698)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

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: HTU GmbH, Graz University of Technology, 2002. str. 10-x

Podaci o odgovornosti

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

engleski

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

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.

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

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Podaci o prilogu

10-x.

2002.

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objavljeno

Podaci o matičnoj publikaciji

9th Joint Vacuum Conference

Leisch, M.; Winkler, A.

Graz: HTU GmbH, Graz University of Technology

Podaci o skupu

9th Joint Vacuum Conference

poster

16.07.2002-20.07.2002

Leibnitz, Austrija

Povezanost rada

Fizika