Surface electronic structure of alloys with split<i>d</i>bands

Pick, Štěpán; Mikušík, P.

doi:10.1103/physrevb.47.15860

Cited by 14 publications

(6 citation statements)

References 19 publications

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“…For the bulk and the ideal (111) surface of the alloy the results are quite similar to those we obtained in [8]. For the platinum LDOS the small peak found previously (figure 4 of [8]) at E F drops slightly down, thus now placing the Fermi level in an LDOS dip in agreement with other calculations [6,26].…”

Section: Resultssupporting

confidence: 89%

“…A few years ago we completed tight-binding calculations [8] for the bulk and idealsurface electronic structure of Ti alloys including Pt 3 Ti. The CLS values were evaluated in a simplified initial-state approximation and agreed well with the available data.…”

Section: š Pickmentioning

confidence: 99%

“…Let us briefly explain on the basis of our model [8,14] why in bimetallic systems positive CLSs can appear for both constituent atoms. There is a correspondence between the local charge distribution and value of the Coulomb integral.…”

Section: Modelmentioning

confidence: 99%

“…Previously, the CLS trends at TM surfaces have been explained by supposing that the change of the Coulomb potential compensates the surface 'band-narrowing' effect [10,23,21]. The formation of the lowdensity LDOS tail or of antibonding states can be viewed as an asymmetric 'band widening' at the low-binding-energy side with consequences opposite to the band narrowing [8,12,14]. At surface sites, the band widening due to the hybridization and the band narrowing due to the lower atom coordination compete mutually.…”

Section: Modelmentioning

confidence: 99%

“…Significant experiments have been done mainly for Pt 3 Ti(111) [1][2][3][4][5][6] with an fcc-like Cu 3 Au (Ll 2 ) structure. Theoretical studies are scarce [7,8].…”

Section: Introductionmentioning

confidence: 99%

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A tight-binding study of the electronic structure of and chemisorbed CO

Pick

1997

J. Phys.: Condens. Matter

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Experiments on CO chemisorption at the transition-metal alloy find the molecule bound more weakly than at Pt(111). There was, however, disagreement in experimental interpretation supporting either the bulk termination or pure platinum surface. A recent LEED study strongly supports the latter possibility. We have performed extended self-consistent tight-binding calculations for bulk and surface electronic structure of the alloy and for CO chemisorption at selected adsorption sites. For the bulk we get in the initial-state approximation a good agreement with the measured core-level shifts. For CO we find for both the surface models sites at which the adsorption energy is reduced in agreement with measurements, but also sites at which the adsorption energy practically coincides with that at Pt(111). The calculated core-level shifts at Pt sites in both models are close to experimental values. We predict, however, a distinct CLS for Pt atoms at Ti sites in the Pt overlayer which is not reported experimentally. The possible enrichment of the subsurface layer by titanium might reconcile the experimental and theoretical findings. Correlations between surface core-level shifts and reactivity are also discussed.

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Section: Resultssupporting

confidence: 89%

Section: š Pickmentioning

confidence: 99%

Section: Modelmentioning

confidence: 99%

Section: Modelmentioning

confidence: 99%

“…Significant experiments have been done mainly for Pt 3 Ti(111) [1][2][3][4][5][6] with an fcc-like Cu 3 Au (Ll 2 ) structure. Theoretical studies are scarce [7,8].…”

Section: Introductionmentioning

confidence: 99%

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A tight-binding study of the electronic structure of and chemisorbed CO

Pick

1997

J. Phys.: Condens. Matter

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Hydrogen chemisorption on Pt/Ni (111) systems

Mikušík

Pick

Castellani³

et al. 1996

Int. J. Quantum Chem.

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m Extensive self-consistent real-space recursion-method calculations were performed for the Pt overlayer or the Pt, cluster on the Ni(ll1) surface and for hydrogen chemisorption on these systems. Correlations between the surface-atom local density of electronic-state properties before chemisorption, surface reactivity, and the initial-state contribution to the metal core-level shifts, respectively, is documented and discussed. The experimentally observed catalytic properties of Pt-Ni alloy surfaces are also briefly considered. o 1996 John Wiley & Sons, Inc.one finds the family of Pt-Ni alloys with the fcc lattice. It is known that for any bulk Pt concentration the (111) surface is essentially enriched by platinum, forming a quasi-pure platinum overlayer if the bulk Pt content is about 50% or more 11-31. The subsurface layer is, on the contrary, enriched by Ni. The surface reactivity is strongly influenced by the alloying: The hydrogen-metal bond is reduced at the (111) face, especially for the cur for adsorption of CO and hydrocarbons [l, 21. Pto.,Ni 0.5 stoichiometry 141; analogous effects oc-Octubre 1842,

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Surface Science Studies of Strong Metal-Oxide Interactions on Model Catalysts

Bowker

Bennett

2009

Model Systems in Catalysis

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Surface electronic structure of alloys with splitdbands

Cited by 14 publications

References 19 publications

A tight-binding study of the electronic structure of and chemisorbed CO

A tight-binding study of the electronic structure of and chemisorbed CO

Hydrogen chemisorption on Pt/Ni (111) systems

Surface Science Studies of Strong Metal-Oxide Interactions on Model Catalysts

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