Surface reconstruction of platinum and gold and the embedded-atom model

Haftel, Michael I.

doi:10.1103/physrevb.48.2611

Cited by 101 publications

(53 citation statements)

References 28 publications

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“…None of the other potentials reproduced the reconstruction, relaxing into configurations similar to that given by the present one [48,36,49]. However, while the glue model was correct in this respect, its transferability is limited, as it gives unphysical behaviour for the dimer and the (111) adatom (see below).…”

Section: Surface Propertiesmentioning

confidence: 92%

Development of a ReaxFF description for gold

et al. 2008

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Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to existing gold potentials available in the literature.PACS. 34.20.Cf Interatomic potentials and forces -02.70.Ns Molecular dynamics and particle methods -68.35.-p Solid surfaces and solid-solid interfaces: structure and energetics

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Section: Surface Propertiesmentioning

confidence: 92%

Development of a ReaxFF description for gold

et al. 2008

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“…So far, only few theoretical attempts have been made to better understand the potentialinduced changes of the surface structure, ranging from tight binding studies [14] over simple glue models [15] to embedded atom simulations [16][17][18] and ab initio density functional theory calculations [19,20]. Focusing mainly on evaluating the surface free energies of the reconstructed and unreconstructed surfaces, the presence of the electrode potential was either neglected or treated in terms of an externally applied electric field, or by manually charging the electrode.…”

Section: Introductionmentioning

confidence: 99%

First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

Venkatachalam

Kaghazchi

Kibler

et al. 2008

Chemical Physics Letters

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The potential-induced surface reconstruction of Au(100) has been studied by a combination of density functional theory and thermodynamic considerations. Surface free energies of reconstructed-(5×1) and unreconstructed-(1×1) surfaces were calculated as function of an external electric field using the extended ab-initio atomistic thermodynamics approach. After relating electric field and electrode potential by using capacitance measurements, we calculate lifting of the reconstruction to occur at 0.58 V in 0.01 M HClO 4 and 0.27 V in 0.01 M H 2 SO 4 , being in agreement with the experimental values of 0.60 V and 0.27 V (vs. SCE). Finally, the consequences of using experimental capacitance measurements for calculating surface free energies are discussed.

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“…There have been a number of embedded atom method-type potentials for Au which generate the ͑5 ϫ 1͒ reconstruction of Au ͑001͒. [18][19][20][21] However, these potentials fail to replicate the surface structures observed by Labayen et al 13 and Zandbergen et al, 15 e.g., the instability of the ͑1 ϫ 1͒ unreconstructed surface at finite temperature ͑i.e., T Ͼ 0 K͒. Therefore, the present studies were performed using the modified embedded atom method potential ͑MEAM͒ for Au, 22 which replicates the finite temperature ͑5 ϫ 1͒ reconstruction on Au ͑001͒ ͓the MEAM potentials also provide a reasonable description of the ͑001͒ surfaces of several transition metals͔.…”

Section: Simulation Methodsmentioning

confidence: 99%

Thermodynamic and kinetic properties of surface dislocations on Au(001) from atomistic simulations

2007

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We examined the thermodynamic and kinetic properties of surface dislocations on the Au ͑001͒ surface using atomistic simulations based on a modified embedded atom potential that was optimized for Au surfaces. Two different surface dislocations are obtained, containing five displaced atomic columns ͑type I͒ or three displaced atomic columns ͑type II͒. Both configurations are more stable than adatoms on the surface and type I is more stable than type II surface dislocation. The energy of the surface containing type I surface dislocations decreases with decreasing dislocation spacing, while that containing type II surface dislocations exhibits a minimum at a particular dislocation spacing. The surface stress of surfaces with type I surface dislocations surprisingly increases with decreasing surface dislocation spacing, while the surface stress decreases with decreasing dislocation spacing on surfaces containing type II surface dislocations. We also calculated the activation energies for surface dislocation migration in directions perpendicular and parallel to the surface dislocation line using a string method. The activation energies of both perpendicular and parallel motions are similar, and therefore a surface dislocation can move both parallel and normal to itself. This has been confirmed experimentally. We also found that type II surface surface dislocation corresponds to a metastable structure through which the type I surface dislocation must pass as it migrates perpendicular to its line direction.

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Surface reconstruction of platinum and gold and the embedded-atom model

Cited by 101 publications

References 28 publications

Development of a ReaxFF description for gold

Development of a ReaxFF description for gold

First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

Thermodynamic and kinetic properties of surface dislocations on Au(001) from atomistic simulations

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