Comparative study of compact hexagonal cluster self-diffusion on Cu(111) and Pt(111)

Yang, Jianyu; Hu, Wangyu; Xu, Maichang

doi:10.1016/j.apsusc.2008.06.038

Cited by 8 publications

(6 citation statements)

References 41 publications

(59 reference statements)

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“…This is in acceptable agreement with the E m = 0.26 ± 0.03 eV results indicated by FIM experiments 31. It is also in good agreement with the simulations using the analytic embedded atom method (AEAM), which yields E m = 0.19 eV 32.…”

Section: The Used Kmc Methods and Computational Detailssupporting

confidence: 88%

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: The Used Kmc Methods and Computational Detailssupporting

confidence: 88%

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

Deák

Néda

2012

Physica Status Solidi (b)

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“…[6]. Results of MD simulations using the EAM suggested D 0 =2.41× 10 −3 cm 2 /s and E m = 0.19eV [11]. MD studies using Lenard Jones potential yield D 0 = 6.3×10 −4 cm 2 /s and E m = 0.19eV [10].…”

Section: Arrhenius Behaviormentioning

confidence: 96%

“…The edge of the cubes in the Pt FCC structure is 3.92×10 −10 m [35] which yields 2.77×10 −10 m as lattice constant for the considered triangular lattice substrate. From experiments it is also known that the energy barrier for a free Pt atom jumping on the sites of the (111) plane of the FCC lattice (sometimes called activation energy or migration energy (E m )) is around 0.25-0.26eV [6,11,22]. The attempt frequency is taken as k 0 = 5×10 12 Hz, the order of magnitude that is generally assumed for the vibration frequency of atoms.…”

Section: The Present Approachmentioning

confidence: 99%

“…Over the years experimental techniques, like scanning tunneling microscopy (STM) [2,3] and Field Ion Microscopy (FIM) [4][5][6][7] was used to obtain precious insight into this phenomena. Experimental observations were completed by several theoretical methods like static calculations [8][9][10], molecular dynamics (MD) [11,12] and Monte Carlo methods (MC) [13,14]. In the present work a Kinetic Monte Carlo (KMC) approach is considered to study the diffusion coefficient of single Pt atoms and clusters on Pt(111) surface.…”

Section: Introductionmentioning

confidence: 99%

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

Deák

Néda

Barna

2011

Commun. comput. phys.

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A lattice Kinetic Monte Carlo (KMC) approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111) surface. The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method. The diffusion coefficient is computed for various cluster sizes and system temperatures. The obtained results are in agreement with the ones obtained in previous experimental and theoretical works. A simple scaling argument is proposed for the size dependence of the diffusion coefficient’s pre-factor. A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster’s center of mass. At low temperatures (below T = 400K) the dominating mechanism responsible for the displacement of the cluster’s center of mass is the periphery (or edge) diffusion of the atoms. At high temperatures (above T = 800K) the dissociation and recombination of the clusters becomes more and more important.

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“…Molecular dynamics (MD) is one of the most suitable tools in relatively large scale simulation, which allows the tracking of motion of adatoms at finite temperature [11][12][13][14][15][16][17][18][19] that is not accessible from experiments and more advanced compu-tational techniques such as first-principles calculations. [20,21] The results of MD simulation are found to be in good agreement with the experimental measurements with x-ray diffraction, FIM, and scanning tunneling microscope (STM).…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters

et al. 2016

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Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters (hexamer and above), the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster, vacancy formation, filling, and shifting can be observed from the results.

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Comparative study of compact hexagonal cluster self-diffusion on Cu(111) and Pt(111)

Cited by 8 publications

References 41 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

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

Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters

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