On the use of corrected cohesion energies in model computations of transition metal properties: The case of Pt-Rh cluster compositional structures

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Abstract

Experimental cohesive energies were quite often used as bulk energies in semi-empirical or empirical modeling of transition metal and alloy properties (e.g. in TB-SMA, the EAM, the bond order simulation (BOS) model, etc.), thus ignoring the free-atom spin-polarizations and promotion energy contributions. The importance of employing corrected cohesion energy in avoiding erroneous results is emphasized, especially for alloys with similar cohesion energies of the constituents. We demonstrate the effect of the correction in the prediction of equilibrium compositional structures and thermodynamical properties of cuboctahedral 55 atom Pt-Rh nanoclusters.

Original languageEnglish
Pages (from-to)1040-1044
Number of pages5
JournalSurface Science
Volume602
Issue number5
DOIs
StatePublished - 1 Mar 2008

Keywords

  • Alloys
  • Construction and use of effective interatomic interactions
  • Nanostructures
  • Platinum
  • Rhodium
  • Semi-empirical models and model calculations
  • Surface segregation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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