The initial oxidation of Zr(0001): 0 to 0.5 monolayers

Zhang, C.-S; Flinn, B. J.; Mitchell, I.V.; Norton, P. R.

doi:10.1016/0039-6028(91)90039-u

Cited by 56 publications

(21 citation statements)

References 25 publications

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“…It has been the conclusion of some experiments that the oxygen atoms occupy the subsurface octahedral site O͑12͒ in the initial oxygen process of Zr. [5][6][7][8][9][10] Our results support subsurface adsorption models. However, the most favorable adsorption sites are found to be between the second and the third layer, rather than between the top and the second layer.…”

Section: A Energeticssupporting

confidence: 77%

“…The work function change has been measured carefully, 7,8 and the sensitivity of ⌬ to the position of the oxygen atoms can help us identify the adsorption site. Experimentally, the work function is found to decrease initially with coverage, reaching a minimum at about a half monolayer ͑ML͒ coverage.…”

Section: Work Functionmentioning

confidence: 99%

“…There are, however, exceptions. In the group IV transition metal-light element surface systems such as Ti͑0001͒-͑1ϫ1͒-N, 1 Ti͑0001͒-͑2ϫ2͒-O, [2][3][4] Zr͑0001͒-͑2ϫ2͒-O, [5][6][7] Zr͑0001͒-͑2ϫ1͒-O, 8,9 Zr͑0001͒-͑1ϫ1͒-O, 10 Zr͑0001͒-͑1ϫ1͒-N, 11 Zr͑0001͒-͑1ϫ1͒-C, 12 and Zr͑1010͒-͑2ϫ4͒-O, 13 the favorable adsorption sites have been reported to be subsurface, based on low energy electron diffraction ͑LEED͒, Auger, and work-function measurements. The unusual adsorption energetics make these systems particularly worth studying from a theoretical point of view.…”

Section: Introductionmentioning

confidence: 99%

“…[5][6][7][8][9][10][13][14][15][16] In this system, a ͑2ϫ2͒ LEED pattern was observed at 0.5 monolayer ͑ML͒ and a ͑1ϫ1͒ LEED pattern was observed at 1 ML. Results from the LEED structure analysis favor subsurface adsorption models, but the details of the structure are still under investigation.…”

Section: Introductionmentioning

confidence: 99%

“…8 Recently, using tensor LEED analysis, Wang et al proposed a ͑2ϫ2͒ array model, with 0.25 ML of oxygen at the octahedral sites between the first and second metal layer and another 0.25 ML between the second and third layer. 15 These two arrays are displaced laterally from one another by a unit translational vector of the Zr͑0001͒ substrate.…”

Section: Introductionmentioning

confidence: 99%

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First-principles calculation of oxygen adsorption on Zr(0001) surface: Possible site occupation between the second and the third layer

Yamamoto

Chan

et al. 1996

Phys. Rev. B

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The oxygen adsorption on the Zr͑0001͒ surface is studied using first-principles total-energy and force calculations. We calculated the atomic structure, heat of adsorption, work function, and electronic structure for oxygen occupying various surface and subsurface sites for both the Zr͑0001͒-͑1ϫ1͒-O and Zr͑0001͒-͑2ϫ1͒-O system. We found that the energetically most favorable occupation sites for oxygen are the octahedral sites between the second and the third layer. The change in the work function induced by oxygen adsorption depends strongly on the position of the adsorbed oxygen atoms and the calculated change of work function at the energetically most favorable site is consistent with previous experiments. A large difference in the electronic structure between the overlayer and subsurface adsorption is also found. ͓S0163-1829͑96͒06743-4͔

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Section: A Energeticssupporting

confidence: 77%

Section: Work Functionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

First-principles calculation of oxygen adsorption on Zr(0001) surface: Possible site occupation between the second and the third layer

Yamamoto

Chan

et al. 1996

Phys. Rev. B

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Adsorption of water on sulfur dioxide pre-exposed Zircaloy-4 surfaces

Stojilović

Ramsier

2006

Surf. Interface Anal.

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4.2 Electron work function of metals and semiconductors

Jakobi¹

2002

Landolt-Börnstein - Group III Condensed Matter

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If an electron beam is directed towards a surface, it gets reflected if its potential is equal to -(E P /e + ∆Φ), the negative value of the primary energy divided by e and corrected for ∆Φ between the surface and the electron emitter (in the widest sense: cathode, electron gun, etc.). Since the surface serves here as the anode in a diode configuration, the name diode method has been chosen. This method was introduced early by P.A. Anderson [35A]. Many details of different experimental set-ups are discussed in [73K2, 79H3]. It was pointed out [85K8] that for carefully chosen conditions and for a patchy surface, i.e., a surface consisting of a composite of smaller areas of different work function, the diode method measures the same arithmetical average of Φ as the Kelvin method (see below). How to use a HREEL spectrometer for the diode method is reported in Ref.[85S3]. Vibrating capacitor method (Kelvin)The vibrating capacitor method is based on the work of Lord Kelvin [1898K] and of Zisman [32Z]. A condensor is formed of the surface to be studied and a reference electrode in front of it which are connected by a ammeter and a variable voltage source. If the capacitance between the plates (sample and reference electrode) is changed, e.g., by changing their distance, a current will flow. By compensating the Ref. p. 4.2-118] 4.2 Electron work function of metals and semiconductors Lando lt-Börnstein New Series III/42A2 4.2-7contact potential difference through the voltage source, the current can be brought to zero. Since Φ of the surface is part of the contact potential, its changes relative to the reference electrode can be measured. A more extended description can be found in Ref. [79H3]. A very versatile instrument of this kind was developed by Besocke [76B]. Data collectionData have been collected for metal as well as semiconductor substrates. In the case of metals only elemental, single-crystalline samples were considered. There are a few exceptions to this general rule. Some metallic alloys are listed in case of single-crystalline samples of well defined (stoichiometric) composition. Some data are also incorporated for evaporated, mostly polycrystalline films of materials for which no single-crystal data are available. For semiconductor substrates, adsorbate-induced workfunction changes consist of two contributions: band-bending and electron-affinity changes. Systems were discarded for which the overall change in work function was small (<0.2 eV) or for which the authors did not report a separation of the two contributions. With respect to the adsorbates, only single-component adsorption layers were considered, i.e., co-adsorbates were omitted. Furthermore, it should be noted that completeness -although intended -could not be achieved. It was learned that work-function data are very often not in the center of a publication. Work-function data even seemed to many authors too marginal to give explicitly reference to them in the title, abstract or key words. Therefore, also computer based research could not guarant...

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The initial oxidation of Zr(0001): 0 to 0.5 monolayers

Cited by 56 publications

References 25 publications

First-principles calculation of oxygen adsorption on Zr(0001) surface: Possible site occupation between the second and the third layer

First-principles calculation of oxygen adsorption on Zr(0001) surface: Possible site occupation between the second and the third layer

Adsorption of water on sulfur dioxide pre-exposed Zircaloy-4 surfaces

4.2 Electron work function of metals and semiconductors

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