Charge redistribution and electronic behavior in a series of Au-Cu alloys

Kühn, M.; Sham, T. K.

doi:10.1103/physrevb.49.1647

Cited by 150 publications

(137 citation statements)

References 41 publications

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“…Copper and gold are characterised by different work functions, 4.93 eV for Cu(111) [19] and 5.35 eV for Au(111) [20]. This work function difference will result in a local redistribution of electron density and a charge compensating electron transfer is likely to occur resulting in a small net charge flow from copper to gold [21][22][23]. A similar interpretation was given to explain the dark appearance of copper atoms deposited on Pt(111) [24].…”

Section: Resultsmentioning

confidence: 89%

Structure and Reactivity of Cu-doped Au(111) Surfaces

Grillo

Megginson

Christie

et al. 2018

e-J. Surf. Sci. Nanotech.

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The structure and surface chemistry of ultrathin metallic films of one metal on another are strongly influenced by factors such as lattice mismatch and the formation of near-surface alloys. New morphologies may result with modified chemical properties which in turn open up different routes for molecular adsorption, desorption and surface functionalization, with important consequences in several fields of application.The Cu/Au(111) system has received the attention of many studies, only a few however have been performed in ultra-high vacuum (UHV), using surface sensitive techniques. In this contribution, the room temperature deposition of copper onto the (22× √ 3)-Au(111) surface, from submonolayer to thick film, is investigated using scanning tunnelling microscopy (STM).The onset of copper adsorption is seen to occur preferentially at alternate herringbone elbows, with a preference for hcp sites. With increasing coverage, copper-rich islands exhibit a reconstructed surface reminiscent of the clean Au(111) herringbone reconstruction. Disordered, pseudo-ordered and ordered surface layers are observed upon annealing. Models for the initial adsorption/incorporation mechanism, formation of adlayers and evolution with increasing coverage and annealing are qualitatively discussed. Further, the reactivity of copper-doped Au (111) systems is considered towards the adsorption of organic molecules of interest in nanotechnology and in catalytic applications.

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Section: Resultsmentioning

confidence: 89%

Structure and Reactivity of Cu-doped Au(111) Surfaces

Grillo

Megginson

Christie

et al. 2018

e-J. Surf. Sci. Nanotech.

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“…1. The CLS in these systems were studied experimentally in many works, 3,4,[49][50][51][52][53][54][55][56][57][58][59] and we include the experimental results in Fig. 1.…”

Section: Resultsmentioning

confidence: 99%

Core-level shifts in fcc random alloys: A first-principles approach

et al. 2005

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First-principles theoretical calculations of the core-level binding-energy shift ͑CLS͒ for eight binary facecentered-cubic ͑fcc͒ disordered alloys, CuPd, AgPd, CuNi, NiPd, CuAu, PdAu, CuPt, and NiPt, are carried out within density-functional theory ͑DFT͒ using the coherent potential approximation. The shifts of the Cu and Ni 2p 3/2 , Ag and Pd 3d 5/2 , and Pt and Au 4f 7/2 core levels are calculated according to the complete screening picture, which includes both initial-state ͑core-electron energy eigenvalue͒ and final-state ͑core-hole screening͒ effects in the same scheme. The results are compared with available experimental data, and the agreement is shown to be good. The CLSs are analyzed in terms of initial-and final-state effects. We also compare the complete screening picture with the CLS obtained by the transition-state method, and find very good agreement between these two alternative approaches for the calculations within the DFT. In addition the sensitivity of the CLS to relativistic and magnetic effects is studied.

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“…Experimental values are denoted by red symbols, results from the classical article by Steiner and Hüfner [3] are shown by ¥ ( A) and + (B ). Other experimental values are represented pairwise by the symbols triangle up and circle, as well as triangle down and square, and show data for: AgPd [41,46], CuPd [2,47], CuPt [42,47], CuNi [46], CuAu [48,49], PdAu [50,51] and NiPt [47,52]. Also see Refs.…”

Section: Transition State Modelmentioning

confidence: 99%

Core‐level shifts in complex metallic systems from first principle

Olovsson

Göransson

Marten

et al. 2006

Physica Status Solidi (b)

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We show that core-level binding energy shifts (CLS) can be reliably calculated within density functional theory. The scheme includes both the initial (electron energy eigenvalue) as well as final state (relaxation due to core-hole screening) effects in the same framework. The results include CLS as a function of composition in substitutional random bulk and surface alloys. Sensitivity of the CLS to the local chemical environment in the bulk and at the surface is demonstrated. A possibility to use the CLS for structural determination is discussed. Finally, an extension of the model is made for Auger kinetic energy shift calculations.

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Charge redistribution and electronic behavior in a series of Au-Cu alloys

Cited by 150 publications

References 41 publications

Structure and Reactivity of Cu-doped Au(111) Surfaces

Structure and Reactivity of Cu-doped Au(111) Surfaces

Core-level shifts in fcc random alloys: A first-principles approach

Core‐level shifts in complex metallic systems from first principle

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