Surface resonance on the NiFe(001) alloy surface

Ondráček, Martin; Máca, F.; Kudrnovský, J.; Redinger, Josef

doi:10.1007/s10582-006-0067-9

Cited by 4 publications

(4 citation statements)

References 11 publications

(11 reference statements)

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“…Fitting the change in energy to a change in lattice parameter with a Birch–Murnaghan equation of state yielded a lattice parameter where the energy was a minimum, which was relaxed further to give the optimized bulk lattice parameter and energy of the atoms in the bulk metal. The lattice parameter for bulk of FeNi, FeNi 3 , and Fe 3 Ni were calculated to be 3.567, 3.548, and 3.598 Å, respectively, which are in good agreement with the reported experimental values of 3.589, 3.552, and 3.600 Å, respectively. A grid of 15 × 15 × 15 Γ-centered k-points was used in the bulk simulation.…”

Section: Methodssupporting

confidence: 86%

First-Principles Investigation of the Molecular Adsorption and Dissociation of Hydrazine on Ni–Fe Alloy Surfaces

Jia

2015

J. Phys. Chem. C

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We have used density functional theory (DFT) with dispersion correction to investigate the adsorption and first dissociation step of hydrazine on Fe 3 Ni(111), FeNi(111), and FeNi 3 (111) surfaces. The calculations have shown that the FeNi 3 (111) surface offers the strongest binding of molecular hydrazine adsorbed on the top of an iron atom, whereas the strongest adsorption of NH 2 fragment bridging between iron atoms is obtained on the Fe 3 Ni(111) surface; both molecular hydrazine and the NH 2 fragment can be adsorbed strongly on the FeNi(111) surface.The first dissociation step of hydrazine on the FeNi(111) surface is found to be exothermic by −1.19 eV and presents an activation energy barrier of only 0.15 eV. A similar energy barrier is found on the Fe 3 Ni(111) surface, but a higher reaction energy of −1.47 eV is released on this surface. Furthermore, the electronic structures of the molecular and dissociative adsorptions are discussed, which is intended to shed some light on the binding nature of the adsorption and stability among conformations of the adsorbed molecule on these surfaces. It is expected that our results will provide useful information for the development of a catalyst for hydrazine dissociation.

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Section: Methodssupporting

confidence: 86%

First-Principles Investigation of the Molecular Adsorption and Dissociation of Hydrazine on Ni–Fe Alloy Surfaces

Jia

2015

J. Phys. Chem. C

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“…The brighter spots can be associated with Fe atoms, the darker with Ni atoms. We conclude that the subsurface composition influences the top surface layer buckling as well as the first interlayer distance 29 . The presence of Ni in the subsurface layer results in a decrease of the first interlayer distance and also the buckling of the surface is smaller.…”

Section: Dft Calculations a Surface Relaxationmentioning

confidence: 78%

“…Results of first principles atomic force minimizations for different models 29 can be summarized as follows: the top surface NiFe ordered monolayer is buckled with Fe atoms pushed outwards and Ni atoms pushed inwards. The buckling height in the top surface layer, 0.07 to 0.12Å, depends on the type of atoms in subsurface layers.…”

Section: (Fp-lapw) Code Flairmentioning

confidence: 99%

“…−3 . In all the surface geometry optimizations, atomic positions in the surface and two subsurface layers were fully relaxed 29 . The final relaxed structure was assumed when the force on each atom was smaller than 5 meV/ Å. Nine-layer ordered films have been used to simulate fcc(001) alloy surfaces with different ordering.…”

Section: Dft Calculations a Surface Relaxationmentioning

confidence: 99%

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Chemical ordering and composition fluctuations at the (001) surface of theFe64Ni36Invar alloy

et al. 2006

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We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe atoms slightly shifted outwards and the Ni atoms inwards. This is consistent with the observation that the atoms in the surface layer can be chemically distinguished in the STM image: brighter spots (corrugation maxima with increased apparent height) indicate iron atoms, darker ones nickel atoms. This chemical contrast reveals a c(2×2) chemical order (50% Fe) with frequent Fe-rich defects on the Fe64Ni36(001) surface. The calculations also indicate that subsurface composition fluctuations may additionally modulate the apparent height of the surface atoms. The STM images show that this effect is pronounced compared to the surfaces of other disordered alloys, which suggests that some chemical order and corresponding concentration fluctuations exist also in the subsurface layers of Invar alloy. In addition, detailed electronic structure calculations allow us to identify the nature of a distinct peak below the Fermi level observed in the tunneling spectra. This peak corresponds to a surface resonance band which is particularly pronounced in iron-rich surface regions and provides a second type of chemical contrast with less spatial resolution but one that is essentially independent of the subsurface composition.

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First-principles study of electronic and elastic properties of taenite NiFe alloy

Saheed,

Roy-Layinde,

Laoye

et al. 2024

Solid State Communications

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Surface resonance on the NiFe(001) alloy surface

Cited by 4 publications

References 11 publications

First-Principles Investigation of the Molecular Adsorption and Dissociation of Hydrazine on Ni–Fe Alloy Surfaces

First-Principles Investigation of the Molecular Adsorption and Dissociation of Hydrazine on Ni–Fe Alloy Surfaces

Chemical ordering and composition fluctuations at the (001) surface of theFe64Ni36Invar alloy

First-principles study of electronic and elastic properties of taenite NiFe alloy

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