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
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.
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