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Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)
KTH, School of Engineering Sciences (SCI), Applied Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-0086-5536
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2019 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 684, p. 1-11Article in journal (Refereed) Published
Abstract [en]

The effect of sub-monolayer silicon on the oxidation of Al(111) and Al(100) surfaces was investigated using X-ray Photoelectron Spectroscopy (XPS) and density functional theory (DFT) calculations. On both surfaces the adatom site is preferred over substituting Si into the Al-lattice; on Al(100) the four fold hollow site is vastly favored whereas on Al(111) bridge and hollow sites are almost equal in energy. Upon O 2 exposure, Si is not oxidized but buried at the metal/oxide interface under the growing aluminum oxide. On Al(111), Si has a catalytic effect on both the initial oxidation by aiding in creating a higher local oxygen coverage in the early stages of oxidation and, in particular, at higher oxide coverages by facilitating lifting Al from the metal into the oxide. The final oxide, as measured from the Al2p intensity, is 25–30% thicker with Si than without. This observation is valid for both 0.1 monolayer (ML) and 0.3 ML Si coverage. On Al(100), on the other hand, at 0.16 ML Si coverage, the initial oxidation is faster than for the bare surface due to Si island edges being active in the oxide growth. At 0.5 ML Si coverage the oxidation is slower, as the islands coalesce and he amount of edges reduces. Upon oxide formation the effect of Si vanishes as it is overgrown by Al 2 O 3 , and the oxide thickness is only 6% higher than on bare Al(100), for both Si coverages studied. Our findings indicate that, in addition to a vanishing oxygen adsorption energy and Mott potential, a detailed picture of atom exchange and transport at the metal/oxide interface has to be taken into account to explain the limiting oxide thickness.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 684, p. 1-11
Keywords [en]
Aluminum, Density functional theory, Oxidation, Silicon, X-ray photoelectron spectroscopy
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URN: urn:nbn:se:kth:diva-246413DOI: 10.1016/j.susc.2019.02.005ISI: 000470192900001Scopus ID: 2-s2.0-85061563000OAI: oai:DiVA.org:kth-246413DiVA, id: diva2:1301465
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QC 20190402

Available from: 2019-04-02 Created: 2019-04-02 Last updated: 2019-06-25Bibliographically approved

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Ghadami Yazdi, MiladLousada, Claudio M.Soldemo, MarkusKorzhavyi, Pavel A.Göthelid, Mats

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