Numerical study of hetero-adsorption and diffusion on (100) and (110) surfaces of Cu, Ag and Au

Elkoraychy, E.; Sbiaai, K.; Mazroui, M.; Boughaleb, Y.; Ferrando, Riccardo

doi:10.1016/j.susc.2014.12.009

Cited by 32 publications

(23 citation statements)

References 42 publications

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“…, all missing‐row configurations are constructed by a series of (111) sloped facets with the largest including angle of 109.5°. In addition, the equilibrium position site in these configurations is surrounded by four atoms plus the underneath atom, and this also contributes strongly to the absence of the large change in the calculation values of the adsorption energy for different missing‐row geometries, since the adsorption energy varied differently from one orientation to another . On the other hand, the adsorption energy at the bridge site is very important and it is close to the adsorption energy at the fivefold site.…”

Section: Resultsmentioning

confidence: 99%

“…( atom, and this also contributes strongly to the absence of the large change in the calculation values of the adsorption energy for different missing-row geometries, since the adsorption energy varied differently from one orientation to another [32]. On the other hand, the adsorption energy at the bridge site is very important and it is close to the adsorption energy at the fivefold site.…”

Section: Systemmentioning

confidence: 98%

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Numerical study of self‐ and heterodiffusion on clean unreconstructed and missing‐row reconstructed Pt(110) surfaces

Matrane

Elkoraychy

Sbiaai

et al. 2016

Physica Status Solidi (b)

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This article sheds light on the investigation of the diffusion and the adsorption of Pt and Au adatoms on the ideal (1 × 1) and the missing‐row structures ((1 × 2), (1 × 3), and (1 × 4)) of Pt(110) surfaces. This study is performed by using quenched molecular dynamics simulations combined with an interatomic potential derived from the embedded‐atom method (EAM). For each geometry, we have considered the homo‐ and heterogeneous systems: Pt/Pt and Au/Pt. The multilayer and adatom relaxation trends and adatom bond lengths with the first nearest neighbors were examined. We have found that the atomic relaxation is quantitatively different for all configurations. The static energy barriers for hopping and adsorption energy were calculated for all configurations and both systems. Thus, the analysis of our results provides interesting insights and a tentative idea about the geometry influence on the adsorption and the diffusion on the missing‐row reconstructed surfaces. Our numerical results were compared with some experimental and theoretical data available in the literature and a good agreement was achieved.

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Section: Resultsmentioning

confidence: 99%

Section: Systemmentioning

confidence: 98%

Numerical study of self‐ and heterodiffusion on clean unreconstructed and missing‐row reconstructed Pt(110) surfaces

Matrane

Elkoraychy

Sbiaai

et al. 2016

Physica Status Solidi (b)

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“…We mention that, the relaxation of our systems occurs because of the mutual interactions between the atoms. In fact, this relaxation phenomenon may enhance the adatoms adsorption onto the surface and gives an idea about the compactness of our substrate …”

Section: Introductionmentioning

confidence: 99%

Static investigation of adsorption and hetero‐diffusion of copper, silver, and gold adatoms on the (111) surface

Kotri

koraychy

Mazroui

et al. 2017

Surface & Interface Analysis

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In this work, we have used the static molecular simulations combined with an interatomic potential derived from the embeddedatom method to study the adsorption and hetero-diffusion on the (111) surface of Cu, Ag, and Au adatoms by using LAMMPS code. The investigation is performed for six heterogeneous systems such as Ag/Au(111), Ag/Cu(111), Au/Ag(111), Au/Cu(111), Cu/Ag(111), and Cu/Au(111). First, we have investigated the relaxation trends and the bond lengths of the atoms in the systems. The calculation results show that, the top layer spacing between the first and second layers of the Au(111), Ag(111), and Cu (111) substrates is contracted. This contraction is found to be more important in the Au(111) substrate. On the other hand, the strong reduction of the binding length is found in Au/Cu(111) for the different adsorption sites. In addition, the binding, adsorption, and static activation energies for all studied systems were examined. The results indicated that the binding and adsorption energies reached their maximum values in the Au/Cu(111) and Au/Ag(111) systems, respectively. Moreover, the static activation barriers for hopping diffusion on the (111) surfaces are found to be low compared with those found in the (100) and (110) surfaces. Therefore, our calculations showed that the difference in energy between the hcp and fcc sites on the (111) surfaces is very small.

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“…Very recently, attention has turned to the examination of the diffusion of adatoms and small clusters in hetero‐epitaxial systems. In this context, some results are available in literature for hetero‐epitaxy of atoms and small clusters on noble metal surfaces . This is the topic we address here, by simulating the diffusion of Cu adatomnear the step edge on Ag(110) surface.…”

Section: Introductionmentioning

confidence: 99%

“…In this context, some results are available in literature for heteroepitaxy of atoms and small clusters on noble metal surfaces. [18] This is the topic we address here, by simulating the diffusion of Cu adatomnear the step edge on Ag(110) surface. The investigation is made by using molecular dynamics (MD) simulations with interatomic potentials described by the embedded atom method (EAM).…”

Section: Introductionmentioning

confidence: 99%

Energetics and heterodiffusion of Cu on Ag(110) stepped surfaces

Sbiaai

Elkoraychy

Mazroui

et al. 2015

Surface & Interface Analysis

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A molecular-dynamics simulation study has been performed to investigate the Cu adatom diffusion on the (110) stepped surfaces of Ag, using interatomic potentials described by the embedded atom method. We have systematically calculated the energy barriers for different possible diffusion mechanisms, which occur on the terrace and near the step edge. Our findings show that the predominant atomistic diffusion process at step edge and on the terrace is the exchange mechanism with anES barrier about 220 meV lower than that via jumping (290 meV), indicating that the incorporation of Cu adatom into Ag (110) is 'easier' than making a jump on the surface. On the other hand, the calculation of the Ehrlich-Schwoebel (ES) barrier demonstrates that this quantity is equal to 0 meV for the exchange process near the step edge and about 60 meV for channel-channel migration. Thus, the mass transport across steps may be important due to the lack of the ES barriers for exchange mechanism, revealing the possible layer-by-layer growth mode for our heterogeneous system.

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Numerical study of hetero-adsorption and diffusion on (100) and (110) surfaces of Cu, Ag and Au

Cited by 32 publications

References 42 publications

Numerical study of self‐ and heterodiffusion on clean unreconstructed and missing‐row reconstructed Pt(110) surfaces

Numerical study of self‐ and heterodiffusion on clean unreconstructed and missing‐row reconstructed Pt(110) surfaces

Static investigation of adsorption and hetero‐diffusion of copper, silver, and gold adatoms on the (111) surface

Energetics and heterodiffusion of Cu on Ag(110) stepped surfaces

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