Erratum: Structural growth in iron oxide clusters: Rings, towers, and hollow drums [Phys. Rev. B<b>72</b>, 165411 (2005)]

Jones, N. O.; Reddy, B. S. R.; Rasouli, F.; Khanna, S. N.

doi:10.1103/physrevb.73.119901

Cited by 40 publications

(58 citation statements)

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“…1) for a pressure of 1 atm, has been known for a long time [9,10] and represents equilibrium conditions, which in practice never occur. However, they show that there are three iron oxides: wustite or iron protoxide, which is always sub-stoichiometric (Fe 1Àx O of the standard structure NaCl), magnetite (Fe 3 O 4 of the inverse spinel structure) and hematite (Fe 2 O 3 of the corundum structure) [11][12][13][14]. During an oxidation reaction, iron atoms enter wustite by the metal/oxide interface, migrating through the iron protoxide by occupying the vacancies in the cation lattice.…”

Section: Results and Interpretationsmentioning

confidence: 99%

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Surface composition modification of high-carbon low-alloy steels oxidized at high temperature in air

Genève

Rouxel

Pigeat

et al. 2008

Applied Surface Science

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Section: Results and Interpretationsmentioning

confidence: 99%

“…[8][9][10][11][12][13][14][15][16]. The behaviour of the alloy elements during the oxidation reaction appears to depend on the affinity of these elements for oxygen and of the nature of their oxidation product.…”

Section: The Composition Of the Metal/oxide Interfacementioning

confidence: 99%

Surface composition modification of high-carbon low-alloy steels oxidized at high temperature in air

Genève

Rouxel

Pigeat

et al. 2008

Applied Surface Science

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“…Due to the unique properties of iron oxide nanoparticles and their applications [27][28][29][30], iron oxide clusters, as their building blocks, were subject to numerous theoretical studies focusing on energetic, geometrical and magnetic properties, see e.g. references [31][32][33][34][35][36][37]. While the structures reported by Jones et al [32] were used by us as input for structural optimisation (Sect.…”

Section: Introductionmentioning

confidence: 99%

Electron impact ionisation cross sections of iron oxides

et al. 2017

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Abstract. We report electron impact ionisation cross sections (EICSs) of iron oxide molecules, FexOx and FexOx+1 with x = 1, 2, 3, from the ionisation threshold to 10 keV, obtained with the Deutsch-Märk (DM) and binary-encounter-Bethe (BEB) methods. The maxima of the EICSs range from 3.10 to 9.96 × 10 −16 cm 2 located at 59-72 eV and 5.06 to 14.32 × 10 −16 cm 2 located at 85-108 eV for the DM and BEB approaches, respectively. The orbital and kinetic energies required for the BEB method are obtained by employing effective core potentials for the inner core electrons in the quantum chemical calculations. The BEB cross sections are 1.4-1.7 times larger than the DM cross sections which can be related to the decreasing population of the Fe 4s orbitals upon addition of oxygen atoms, together with the different methodological foundations of the two methods. Both the DM and BEB cross sections can be fitted excellently to a simple analytical expression used in modelling and simulation codes employed in the framework of nuclear fusion research.

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“…[15][16][17][18][19] However, also the geometry and electronic structure of other cluster sizes have been studied theoretically. 15,[20][21][22][23][24][25] The prediction of geometric structures requires a systematic search of the potential energy surface to find the global minimum.…”

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confidence: 99%

Geometric, electronic, and magnetic structure ofFexOy+clusters

Logemann¹,

Wijs²,

Katsnelson³

et al. 2015

Phys. Rev. B

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Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density functional theory in combination with a genetic search algorithm, GGA+U and a hybrid functional to determine the structure of gas phase Fe In nano technology there is an ever increasing demand for increasing the density of electronic and magnetic devices. This continuous downscaling trend drives the interest to electronic and magnetic structures at the atomic scale. In essence, two things are required: first, novel materials and building blocks with exotic physical properties. Second, a fundamental knowledge of the physical mechanism of magnetism at the sub-nanometer scale.Atomic clusters, having highly non-monotonous behavior as a function of size, are a promising model system to study the fundamentals of magnetism at the nanoscale and below. Such clusters consist of only tens of atoms. Quantum mechanics starts to play an essential role at this small scale, adding extra degrees of freedom. Since these clusters are studied in high vacuum, they are completely isolated from their environment.To use these clusters as a model system, as a starting point, a detailed understanding of the relation between their geometry and electronic structure is required.Even in the bulk, iron oxide has a wide variety of chemical compositions and phases with many interesting phenomena, such as the Verwey transition in magnetite. 1,2Experiments performed on small gas phase Fe x O y clusters beyond the two-atom case are scarce. The structure of one and two Fe atoms with oxygen has been studied in an argon matrix using infrared spectra.3,4 The corresponding vibration frequencies have been identified using density functional theory (DFT).Iron-oxide nanoparticles have been investigated for their potential use as catalyst in chemical reactions.5 Furthermore, since the iron-oxygen interaction has a fundamental role in many chemical and biological processes, there have been quite some studies, both experimental and theoretical, of the chemical properties of Fe x O y clusters. 6-12The possible coexistence of two structural isomers for stoichiometric iron-oxide clusters in the size range n ≥ 5 was experimentally measured using isomer separation by ion mobility mass spectroscopy for Fe n O n and Fe n O n+1 (n = 2-9).13 Furthermore, the formation of Fe x O y clusters has been studied in the size range (x = 1-52). 14The number of theoretical studies is, however, manifold. The magic cluster Fe 13 O 8 was extensively studied and identified as a cluster with C 1 but close to D 4h point group symmetry.15-19 However, also the geometry and electronic structure of other cluster sizes have been studied theoretically.15,20-25 The prediction of geometric structures requires a systematic search of the potential energy surface to find the global minimum.The majority of theoretical studies were performed using DFT. 4,6,9,1...

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Erratum: Structural growth in iron oxide clusters: Rings, towers, and hollow drums [Phys. Rev. B72, 165411 (2005)]

Cited by 40 publications

References 0 publications

Surface composition modification of high-carbon low-alloy steels oxidized at high temperature in air

Surface composition modification of high-carbon low-alloy steels oxidized at high temperature in air

Electron impact ionisation cross sections of iron oxides

Geometric, electronic, and magnetic structure ofFexOy+clusters

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