Journal ArticleDOI
Electronic theory of surface segregation for dilute transition metal alloys : predictions based on rigid-band-like approach
M. Brejnak,P. Modrak +1 more
TLDR
In this article, it was shown that the coherent potential approximation in the dilute alloy limit based on a simple model density of states leads to a very simple rule of the surface segregation in dilute binary transition metal alloys.About:
This article is published in Surface Science.The article was published on 1990-05-02. It has received 18 citations till now. The article focuses on the topics: Coherent potential approximation & Density of states.read more
Citations
More filters
Journal ArticleDOI
Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys
TL;DR: In this article, the authors present a database of 24 × 24 segregation energies of single transition metal impurities in low-index surfaces of transition metal hosts, calculated using the localized self-consistent Green's function (LSGF) method, in combination with the atomic sphere approximation including a multipole correction to the electrostatic potential and energy.
Journal ArticleDOI
Study of bimetallic Pd–Pt clusters in both free and supported phases
Jean-Luc Rousset,A. M. Cadrot,F.J. Cadete Santos Aires,A.J. Renouprez,Patrice Mélinon,A. Perez,Michel Pellarin,J. L. Vialle,Michel Broyer +8 more
TL;DR: In this article, the PdPt bimetallic clusters in both free and supported phases were studied by using a modified tight binding model and the equilibrium shape is strongly related to the variation of the cohesive energy with atomic coordination number.
Journal ArticleDOI
First principles analysis of surface dependent segregation in bimetallic alloys.
Lida Farsi,N. Aaron Deskins +1 more
TL;DR: The present study provides valuable information about surface-dependent segregation and helps explain why certain alloy structures occur (e.g. core-shell) and developed a statistical model to predict surface- dependent segregation energies.
Journal ArticleDOI
First-principles approaches to surface segregation
TL;DR: In this article, the progress in the first-principles determination of the thermal equilibrium concentration profile at the surface of a random binary alloy is reviewed, and three selfconsistent Green function techniques for calculating ground-state properties of random alloy surfaces, namely the layer Korringa-Kohn-Rostoker (KKR), the screened KKR and the tight-binding linear muffin-tin orbital (LMTO) method are presented, with particular emphasis on the relationship between the latter two approaches.
Journal ArticleDOI
A phenomenological theory of electrosorption
TL;DR: A phenomenological theory of electrosorption based on notions of local charge and local electronic polarisability (Friedel oscillations) is presented in this paper, where the strong link between the extent and nature of ionic and molecular adsorption at an electrode surface and the uv-absorption properties displayed by such molecular entities in an aqueous solution is emphasised.
References
More filters
Journal ArticleDOI
Hydrogen adsorption on metal surfaces
TL;DR: In this paper, extensive calculations of the ground state properties of hydrogen chemisorbed on transition metal surfaces are performed using the effective medium theory, and the results for the chemical energy on all the 3D, 4D and 5D metals presented are in good agreement with experiment.
Journal ArticleDOI
Surface segregation in binary solid solutions: A theoretical and experimental perspective
Farid F. Abraham,C. R. Brundle +1 more
TL;DR: In this article, various theoretical models for predicting surface segregation of solute in dulute binary substitutional alloys are reviewed and a comparison of theory with experiment is made for 45 bimetallic alloys.
Journal ArticleDOI
Electronic theory for segregation at the surface of transition-metal alloys
TL;DR: A tight-binding-type electronic theory for the atomic segregation at the surface of transition-metal alloys is presented in this article, where the dependence of atomic segregation on the electronic alloy parameters is shown.