Erratum: Structural and electronic properties of the Au(001)/Fe(001) interface from density functional theory calculations [Phys. Rev. B<b>86</b>, 075460 (2012)]

Benoit, Magali; Langlois, Cyril; Combe, Nicolas; Hao, Tang; Casanove, Marie‐José

doi:10.1103/physrevb.87.119905

Cited by 5 publications

(18 citation statements)

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“…Inside the Au slab, the interlayer distance in the center of the Au slab is, as expected, very close from the unstrained bulk one. At the free surface of the Au slab, and similarly to the observation done in the case of a strained Au slab [8], a contraction is observed d 7 ≈ −1.3%. This contraction only concerns the two (001) planes of the Au slab close to the surface.…”

Section: Resultssupporting

confidence: 78%

“…The error induced by this disagreement on surface and interface properties has been discussed in detail and estimated in Ref. [8].…”

Section: Simulation Detailsmentioning

confidence: 99%

“…The choice of this PBE exchange and correlation functional was thoroughly discussed in Ref. [8]. Using this functional, the surface and bulk characteristics of Fe compare well with experiments, whereas those of Au are less satisfactory.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…In this work, we investigate the properties of the interface between a gold layer and an iron substrate, encountered in core-shell Fe@Au nanoparticles that were recently grown on a UHV magnetron sputtering setup [7,8]. Such nanoparticles are potentially interesting for applications since they combine some of the Fe and Au properties.…”

Section: Introductionmentioning

confidence: 99%

“…Surface properties are provided by the DFT modeling of an infinite slab while interface properties can be obtained by the DFT modeling of two joined slabs, one of them playing the role of the substrate. Most of the theoretical works on metallic interfaces have considered an infinite, and thus unstrained, model substrate [8,[12][13][14][15][16]. Accordingly, in a previous work [8], we have investigated, using DFT, the properties of the (001)Au/(001)Fe interface as a function of the number of deposited Au layers for an infinite and unstrained Fe substrate.…”

Section: Introductionmentioning

confidence: 99%

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Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

et al. 2014

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The structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface are investigated as a function of the in-plane strain using density functional theory calculations for two different Au slab thicknesses: 2 and 8 monolayers. The structural and magnetic properties are analyzed by studying the interlayer distance in the direction perpendicular to the interface and the atomic magnetic moments of Fe atoms, as a function of the in-plane strain. The structural study evidences both the bulk elastic and surface and interface contributions. The atomic magnetic moments of Fe atoms are essentially dependent on their local environment (number and distance of the Fe first neighbors). Thermodynamic properties of the interface are investigated through the calculation of the interface energy and interface stress. These thermodynamic quantities are subsequently used in a simple model to evaluate the strain state of an ideal spherical symmetric Fe@Au core-shell nanoparticle. The surface elastic effects are found to be significant for nanoparticles of diameter smaller than ∼20 nm and predominant for diameters smaller than ∼2.3 nm. Interface elastic effects are weaker than surface elastic effects but can not be neglected for very small nanoparticles ( 1.9 nm) or for thin shells.

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Section: Resultssupporting

confidence: 78%

“…The error induced by this disagreement on surface and interface properties has been discussed in detail and estimated in Ref. [8].…”

Section: Simulation Detailsmentioning

confidence: 99%

Section: Simulation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

et al. 2014

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Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

Benoit

Tarrat

Morillo

2016

Phys. Chem. Chem. Phys.

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The adsorption of several small molecules on different gold surfaces, Au(001), strained Au(001) and Au(001) epitaxied on Fe(001), has been characterized using density functional theory. The surface strain leads to a less energetically favourable adsorption for all studied molecules. Moreover, the presence of the iron substrate induces an additional decrease of the binding energy, for 1 and 2 Au monolayers. For carbon monoxide (CO), the structural and energetic variations with the number of Au monolayers deposited on Fe have been analyzed and correlated with the distance between the carbon atom and the gold surface. The effect of the subsurface layer has been evidenced for 1 and 2 monolayers. The other molecules show different quantitative behavior depending on the type of their interaction with the gold surface. However, the iron substrate weakens the interaction, either for the chemisorbed species or for the physisorbed species. 2 Au monolayers seem to be the best compromise to decrease the reactivity of the gold surface towards adsorption while preventing the Fe oxidation.

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How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles

et al. 2020

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Erratum: Structural and electronic properties of the Au(001)/Fe(001) interface from density functional theory calculations [Phys. Rev. B86, 075460 (2012)]

Cited by 5 publications

References 0 publications

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles

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