A tight-binding study of the electronic structure of Pd/Ta(011) and related systems

Abstract

The authors study the electronic structure of the epitaxially grown Pd monolayer on the Ta(011) surface as well as the electronic properties of other related systems (Pt overlayer; Nb, Mo and W substrate). To this end an s-d electronic tight-binding Hamiltonian is treated using the recursion method technique. The calculations confirm that the 'noble-metal' properties of the overlayer are mainly due to the overlayer-substrate electron hybridization in which the role of s electrons is not negligible. The possible contribution of initial-stage effects to core-level shifts is also considered. For Pd adatoms they obtain a semi-quantitative agreement with experiment.

A Molecular Orbital Study of CO Chemisorption on the Pd/W(110) System

“…Moreover it resembles the valence band of noble metals, with a small value of LDOS at E F . These three observations are in complete agreement with the experimental evidence 3 and other theoretical results. ,

6 LDOS at a surface Pd atom of Pd(100) (continuous line) and Pd/W(110) (dashed line). The Pd atom is one of the central atoms in the first layer of Pd 42 or Pd 12 W 30 (see Figures or 2).

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“…In our case the Pd adatoms will acquire a net depopulation and a exaggerated net positive charge. If a strict local neutrality condition is imposed (minimal polarity hypothesis 32 ), as it was the case for the self-consistent TB calculations to ref , the (predominant) d-band of Pd must shift to greater binding energies to regain electronic charge.…”

Angle resolved X-ray photoelectron spectroscopy study of Au deposited on Pt and Re surfaces

“…The semi-empirical model is described in detail in Ref. [13], the SOC-parameter values are taken from [12,14]. Fig.…”

Surface alloys and alloy surfaces: the platinum-tin system

“…However, tin is an electropositive element and so, according to the Engel Brewer model, the properties of Pt-Sn alloys in terms of enthalpy of formation could be expected to be comparable to those of the strongly exothermic alloys of platinum. It has been found that in Pt-non transition metal alloys, the same dip in the LDOS observed in Pt-transition metal allos is caused by the hybridization of d-electrons with the p-electron band [62]. According to Pick [63] the electronic structure of noble metal/ non transition metal alloys is therefore very similar to that of noble metal/transition metal alloys.…”