Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces

Pick, Štěpán; Légaré, P.; Demangeat, C.

doi:10.1103/physrevb.75.195446

Cited by 30 publications

(27 citation statements)

References 40 publications

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“…CO at Ni surfaces [13,15], and was predicted also for some atomic adsorbates above ferromagnetic surfaces, see Refs. [38][39][40][41] and references given therein. An attempt to discuss the physical origin of such an antiferromagnetic coupling has been undertaken in Ref.…”

Section: Resultsmentioning

confidence: 99%

Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces

Pick

2007

Surface Science

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Section: Resultsmentioning

confidence: 99%

Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces

Pick

2007

Surface Science

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“…Not long time ago, several theoretical papers have been published considering the interplay between atomic (C, N, O) chemisorption or subsurface deposition and magnetization of Fe atoms [1][2][3][4]. The adsorbates introduce serious deformations in their neighbourhood, and the C and N adatoms also cause some magnetization reduction at the close Fe atoms.…”

Section: Introductionmentioning

confidence: 99%

Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(001) surface: Density-functional theory study

Pick

2008

Surface Science

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“…1 In doing so, the authors find that the N atom preferably adsorbs on the hollow site, for which we obtain a marginally higher energy instead. The reason is that, when full relaxation is allowed, the four Fe atoms surrounding the N atom change their arrangement from rhombus to almost square structure, producing a quasi fourfold adsorption site [28].…”

Section: A N/fe(110) Pesmentioning

confidence: 99%

Dissociative and non-dissociative adsorption dynamics of N2 on Fe(110)

Goikoetxea

Alducin

Muiño

et al. 2012

Phys. Chem. Chem. Phys.

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We study the adsorption dynamics of N 2 on the Fe(110) surface. Classical molecular dynamics calculations are performed on top of a six-dimensional potential energy surface calculated within density functional theory. Our results show that N 2 dissociation on this surface is a highly activated process that takes place along a very narrow reaction path with an energy barrier of around 1.1 eV, what explains the measured low reactivity of this system. By incorporating energy exchange with the lattice in the dynamics, we also study the non-dissociative molecular adsorption process. From the analysis of the potential energy surface, we observe the presence of two distinct N 2 adsorption wells. Our dynamics calculations show that the relative population of these adsorption sites varies with the incident energy of the molecule and the surface temperature. We find an activation energy of around 150 meV that prevents molecular adsorption under thermal and hypothermal N 2 gas exposure of the surface. This finding is also consistent with the available experimental information.

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Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces

Cited by 30 publications

References 40 publications

Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces

Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces

Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(001) surface: Density-functional theory study

Dissociative and non-dissociative adsorption dynamics of N2 on Fe(110)

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