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Bibliographic record number: 122890

Journal

Authors: Crljen, Željko; Lazić, Predrag; Šokčević, Damir; Brako, Radovan
Title: Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu
( Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu )
Source: Physical review. B, Condensed matter and materials physics (1098-0121) 68 (2003), 19;
Paper type: article
Keywords: density functional calculations ; surface energy ; surface relaxation and reconstruction ; surface stress ; low index single crystal surface ; copper ; gold ; platinum
( density functional calculations ; surface energy ; surface relaxation and reconstruction ; surface stress ; low index single crystal surface ; copper ; gold ; platinum )
Abstract:
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic structure calculations using the density functional theory (DFT), in a slab geometry with periodic boundary conditions. We have estimated the stability towards a quasi-one-dimensional reconstruction by using the calculated quantities as parameters in a one-dimensional Frenkel-Kontorova model. On all surfaces we have found an intrinsic tensile stress. This stress is large enough on Au and Pt surfaces to lead to a reconstruction in which a denser surface layer is formed, in agreement with experiment. The experimentally observed differences between the dense reconstruction pattern on Au(111) and a sparse structure of stripes on Pt(111) are attributed to the details of the interaction potential between the first layer of atoms and the substrate.
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: https://doi.org/10.1103/PhysRevB.68.195411
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.68.195411
Broj citata:
Altmetric:
DOI: 10.1103/PhysRevB.68.195411
URL cjelovitog rada:
Google Scholar: Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu



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