A Kinetic Monte Carlo Approach for Self-Diffusion of Pt Atom Clusters on a Pt(111) Surface

Deák, Róbert; Néda, Zoltán; Barna, P.B.

doi:10.4208/cicp.130410.031210a

Cited by 4 publications

(10 citation statements)

References 35 publications

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“…In the present work we continue the investigations concerning the formation of the triangular‐shaped compact Pt islands on Pt(111) surfaces, and give further details about its kinetics, using a previously tested lattice kMC method 19. We feel that a numerical study based on the generalized embedded atom method (gEAM) and on the nudged elastic band (NEB) calculation method for the hopping energy barriers can still be useful for understanding this interesting phenomenon.…”

Section: Introductionmentioning

confidence: 72%

“…Lattice kMC methods proved to be appropriate for studying several phenomena related to the epitaxial growth of thin films, such as island nucleation, growth and coalescence 17, island diffusion 18, 19, stacking fault related phase boundary 20, and even co‐deposition of several types of atoms 21, 20.…”

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

“…Here, the kMC method is used for modeling the formation of 2D triangular‐shaped Pt adatom islands during the sub‐monolayer epitaxial growth on a Pt(111) surface. The method was already tested and its applicability was proven in a recent study concerning the 2D self‐diffusion of Pt atom clusters on a Pt(111) surface 19. A bulk FCC substrate is considered with a (111) triangular lattice surface.…”

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

“…A bulk FCC substrate is considered with a (111) triangular lattice surface. The accepted 2.77 × 10 −10 m lattice constant value is used for the surface atoms 19. The atoms can be deposited and can diffuse on this surface using the sites of the two available sublattices, namely the FCC and hexagonal close packed (HCP) sites (Fig.…”

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

“…The interaction potentials between the atoms are calculated using the gEAM potential 27, 28; the hopping barrier is determined by the NEB method 24, 25. Similarly with our earlier study 19, only in‐layer single‐atom diffusion mechanisms are considered. Furthermore, for any non‐zero deposition flux we consider that the atoms deposited on the top of an existing island are automatically reassigned for a randomly selected site on the edges of the island.…”

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

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Kinetic Monte Carlo approach for triangular‐shaped Pt islands on Pt(111) surfaces

Deák

Néda

2012

Physica Status Solidi (b)

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Formation of triangular-shaped Pt adatom islands on a Pt(111) surface is investigated using a kinetic Monte Carlo approach. The energy barriers are calculated with the generalized embedded atom method and the nudged elastic band approach. The numerical results reveal that the preferential orientation of the triangles cannot be explained solely by the differences in the diffusion coefficients of the atoms along the topologically non-equivalent edges of the islands. For a self-consistent explanation of the triangle orientations, one has to examine the topological and energetic details of the diffusion paths for all the edge diffusion processes, kink-formation or kink-breaking events, and corner to edge jumps.

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Section: Introductionmentioning

confidence: 72%

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

Section: The Used Kmc Methods and Computational Detailsmentioning

confidence: 99%

See 3 more Smart Citations

Kinetic Monte Carlo approach for triangular‐shaped Pt islands on Pt(111) surfaces

Deák

Néda

2012

Physica Status Solidi (b)

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Kinetic Monte Carlo simulations of the diffusion and shape evolution of single-layer clusters on a hexagonal lattice with and without external force

Curiotto

Müller

Cheynis

et al. 2021

Applied Surface Science

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In this work we investigate the diusion of 2D surface islands and voids as a result of atomic diusion on terraces, by kinetic Monte Carlo simulations based on a hexagonal lattice. We show that the diusion coecient of small clusters strongly depends on their size and does not follow a monotonic law. In particular, the diusion coecient of small voids increases with the cluster size, reaches a plateau and then decreases. We also study the displacement velocity of clusters when a force biases the probability of the atomic jump direction. We show how the cluster velocity depends on the force and on the cluster size. According to the force direction and amplitude, the shapes of the clusters can be strongly modied.

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Morphological evolution of Pt-modified nanoporous gold after thermal coarsening in reductive and oxidative environments

et al. 2020

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Nanoporous gold made by dealloying AgAuPt (NPG-Pt) has been shown to exhibit several interesting catalytic properties, tied to its exceptionally high surface area; however, structural degradation may occur owing to thermal coarsening. To understand the effect of atmosphere chemistry on thermal coarsening and degradation, and means of limiting it, this study focuses on the high-resolution characterization of NPG-Pt layers coarsened in reductive Ar-H2 atmosphere, and in oxidative air. Atom probe tomography (APT) analysis is performed on NPG-Pt, coarsened separately in either Ar-H2 or air, to characterize the atomic-scale chemical changes in the nanoligaments and to develop a mechanistic view of the inherent processes. A tendency of Ag to segregate to the surface during coarsening is found to lead to complete elimination of the nanoligament core-shell structures in both cases. Large Pt segregates form during coarsening in Ar-H2, but under the surface of the ligaments, having relatively little effect on the coarsening rate. The oxygen-induced segregation of Pt was observed to cause the inhibition of thermal coarsening after minor loss in surface area-to-volume ratio. Findings in this paper help in understanding further the thermal coarsening of heterogeneous nanomaterials made by dealloying, and the pertinent factors that come into play in different chemical environments.

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A Kinetic Monte Carlo Approach for Self-Diffusion of Pt Atom Clusters on a Pt(111) Surface

Cited by 4 publications

References 35 publications

Kinetic Monte Carlo approach for triangular‐shaped Pt islands on Pt(111) surfaces

Kinetic Monte Carlo approach for triangular‐shaped Pt islands on Pt(111) surfaces

Kinetic Monte Carlo simulations of the diffusion and shape evolution of single-layer clusters on a hexagonal lattice with and without external force

Morphological evolution of Pt-modified nanoporous gold after thermal coarsening in reductive and oxidative environments

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