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Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu

Crljen, Željko; Lazić, Predrag; Šokčević, Damir; Brako, Radovan (2003) Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu. Physical Review B, 68 (19). pp. 195411-1. ISSN 1098-0121

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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.

Item Type: Article
Uncontrolled Keywords: density functional calculations; surface energy; surface relaxation and reconstruction; surface stress ; low index single crystal surface; copper; gold; platinum
Subjects: NATURAL SCIENCES > Physics > Condensed Matter Physics
Divisions: Theoretical Physics Division
Project titleProject leaderProject codeProject type
Fizika površina, mikrostruktura i jako koreliranih sistemaUNSPECIFIED0098001UNSPECIFIED
Depositing User: Željko Crljen
Date Deposited: 29 Jan 2013 16:17
DOI: 10.1103/PhysRevB.68.195411

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