First-principles study of Sn adsorption on Ni(100), (110) and (111) surfaces

Li, D.F.; Xiao, Haiyan; Zu, Xiaotao; Dong, Hui

doi:10.1016/j.msea.2007.01.040

Cited by 14 publications

(9 citation statements)

References 32 publications

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“…For the Sn/Ni(110) surface, the atomic radius of Sn is about 20% larger than that of Ni, leading to compressive stress both in the [001] and [110] directions. The surface stress can be partly relieved by the outward relaxation of Sn, and 40±3 pm protrusion was reported by low-energy electron diffraction (LEED) and 33±6 pm by medium-energy ion scattering (MEIS) [16] as well as 47 pm by the first-principles calculation [17]. This stress can be further relieved by alternately locating Sn along the [001] direction to stabilize the c(2×2) configuration.…”

Section: Resultsmentioning

confidence: 99%

“…For a half monolayer of Si, alternating Si and Ni in closepacked [110] rows have lower energy than the separated configuration. A few metal-embedded superstructures, such as Sn/Ni(110) [16,17], Mn/Ni(110) [18,19], were previously reported on the Ni(110) surface, and only the c(2×2) superstructure was stabilized for both surfaces. This shows a marked contrast to the present Si/Ni(110) where p(1×2) coexists with c(2×2).…”

Section: Resultsmentioning

confidence: 99%

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First-Principles Study of Silicon-Embedded Ni(110)

Fukuda

Kishida

2017

e-J. Surf. Sci. Nanotech.

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First-principles total energy calculations were performed to investigate stable atomic structures for the displacive adsorption of silicon on the Ni(110) surface. Gibbs free energies were compared for 0-4 silicon atoms embedded into the top layer in a 2×2 unit for the Ni(110) surface. When a half monolayer of Si was embedded, the p(1×2) structure had the lowest energy, and the c(2×2) structure had only 13 meV/1×1 higher energy than the p(1×2) structure. By extending to a 4×2 unit, the c(4×2) structures had almost the same energy with the p(1×2) structure. Alternating Si-Ni chains along the close-packed [110] row play an essential role to stabilize these structures. Si and Ni are alternatively aligned in separate [110] rows forming a p(2×1) structure, which had 276 meV/1×1 higher energy than the p(1×2) structure. For the p(2×1) structure, unique one-dimensional electronic bands derived by the Si-3s states were formed along the [110] direction.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

First-Principles Study of Silicon-Embedded Ni(110)

Fukuda

Kishida

2017

e-J. Surf. Sci. Nanotech.

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“…However, if one were to compute E Sn ad with respect to the atomic state of Sn (note that the cohesive energy of bulk α-Sn is calculated to be −3.18 eV), the calculated values for E Sn ad now span over a range of −4.11 to −2.29 eV. These values will ease our discussion when comparing the adsorption energies reported for other bimetallic adsorbate-substrate systems: from −3.8 to −2.7 eV for Co=Cuð001Þ [53], −4.1 to −2.9 eV for Sb=Cuð001Þ [54], −4.7 to −3.7 eV for Sn=Nið001Þ [55], and −4.5 to −3.4 eV for Sn=Auð111Þ [56].…”

Section: Surface Alloysmentioning

confidence: 72%

Ab initio Surface Phase Diagram of Sn/Cu(001) : Reconciling Experiments with Theory

et al. 2017

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Despite numerous experimental and theoretical studies on the highly miscible Sn=Cuð001Þ system, a conclusive detailed atomic picture of this rich alloy surface phase diagram is still warranted. Depending of the surface coverage of Sn, a rich variety of Sn=Cuð001Þ surface structures may be expected, ranging from the so-called phase I to phase IV. An extreme lack of atomic details about them hinders the overall comprehension of this alloy system. We focus on examining the surface energetics and thermodynamics of the Sn=Cuð001Þ structures to identify the low-energy structures for the experimentally observed phases I-IV. We also discuss the surface electronic structure of these low-energy Sn=Cuð001Þ structures in terms of their surface work functions and surface dipole moments. Finally, we compare the simulated scanningtunneling-microscopy (STM) images of these Sn=Cuð001Þ phases with available experimental STM measurements. We believe this work sets a good theoretical platform for an accurate further investigation of the Sn=Cu bimetallic surface-alloy system for surface-sensitive applications in, e.g., heterogeneous nanocatalysis.

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“…Here, E vac f is the formation energy of a surface vacancy, E vac is the total energy per unit cell of the surface with a vacancy, and E Ni bulk is the total energy per atom of bulk fcc Ni. The surface vacancy formation energy of Ni(110) c(2×2) model was calculated to be 0.48 eV, smaller than that of the Ni(100) c(2×2) phase, [16] The calculated adsorption energies of all the structural models considered were given in Table 1. In the case of the AFM coupling for the substitutional adsorption, only the AFM coupling between the Mn adatoms for the c(2×2) phase was presented here since it is the most stable configuration under the condition of AFM coupling as suggested by the following research of magnetic properties.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…It seems that the adsorption behaviour of Mn on Ni(110) c(2×2) surface is somewhat different from that on the Sn-Ni(110) c(2×2) surface alloy, which has a much smoother surface and shorter NN distance than the bulk Ni 3 Sn. [16,21] Obviously the magnetic moments of Mn atoms have a considerable influence on surface geometrical structure. The interlayer distances are also presented in Table 1.…”

Section: Structural Propertiesmentioning

confidence: 99%