The surface oxide: A LEED, DFT and STM study

Kostelník, Petr; Seriani, Nicola; Kresse, Georg; Mikkelsen, Anders; Lundgren, Edvin; Blüm, Volker; Šikola, Tomáš; Варга, П.; Schmid, Michael

doi:10.1016/j.susc.2007.01.026

Cited by 99 publications

(106 citation statements)

References 29 publications

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“…Similar interface shifts have been observed for other ultrathin oxides and metal systems. [32][33][34][35] This component has not been observed previously for the present system, but a similar component can be observed in the case of thin oxides on Al(100). 36 Although the agreement between the calculated and experimental binding energies is not perfect, the calculated binding energies shown in Fig.…”

Section: Resultssupporting

confidence: 89%

High-resolution core-level spectroscopy study of the ultrathin aluminum oxide film on NiAl(110)

et al. 2011

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We have studied the ultrathin aluminum oxide film on NiAl(110) by a combination of high-resolution core-level spectroscopy and density functional theory calculations. Energy-dependent core-level data from the O 1s and Al 2p levels allows for a distinction between oxygen and aluminum atoms residing at the surface or inside the aluminum oxide film. A comparison to calculated core-level binding energies from the recent model by Kresse et al. [Science 308, 1440[Science 308, (2005] reveals good agreement with experiment, and the complex spectroscopic signature of the thin Al oxide on NiAl(110) can be explained. Our assignment of a shifted component in the O 1s spectra to oxygen atoms at the surface with a particular Al and oxygen coordination may have implications for the interpretation of photoelectron-diffraction experiments from similar ultrathin aluminum oxide films.

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Section: Resultssupporting

confidence: 89%

High-resolution core-level spectroscopy study of the ultrathin aluminum oxide film on NiAl(110)

et al. 2011

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“…[2][3][4] However, as similar core-level binding energies, in principle, could have different origins, it has proven essential to compare experimental results with predictions of models for core-level shifts [5][6][7] (CLS) or explicit first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Mechanism for reversed photoemission core-level shifts of oxidized Ag

et al. 2012

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Density functional theory calculations and high-resolution core-level spectroscopy are used to explore the remarkable observation of decreased Ag 3d binding energy upon silver oxidation. The shift in Ag 3d binding energy is investigated at different degrees of oxidation and compared to results for Pd 3d, which exhibits a normal shift. Analysis of initial-state effects and valence electronic structure shows that the onsite Ag core potential is insensitive to oxidation despite a clear metal-to-oxygen charge transfer. The substantial negative shift for oxidized Ag is instead attributed to final-state effects as screening of the core-hole occurs in metal s states of bonding character.

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“…1 Given that the experimental spectrum for MeS/Au͑111͒ can be deconvoluted with only three features implies that the interface has a limited number of different atom types. Assuming two types of atoms would fit the traditional thiolate ͓Fig.…”

Section: Resultsmentioning

confidence: 99%

“…One recent example is the determination of the Pd͑100͒ surface oxide where the atomic structure has been established via a combination of techniques, including low-energy electron diffraction, scanning tunneling microscopy ͑STM͒, core-level spectroscopy, and density-functional theory ͑DFT͒ calculations. 1 A yet unresolved structural surface puzzle is the thiol͑ate͒/ Au͑111͒ interface. Self-assembled monolayers ͑SAMs͒ of alkylthiolates ͑RS-, where R is an alkyl chain͒ are readily formed from thiols ͑RSH͒ of disulfide ͑RSSR͒ and offer a convenient route to surfaces with tailored properties.…”

Section: Introductionmentioning

confidence: 99%