Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon

Karsten Albe, Kai Nordlund, Robert S. Averback

Research output: Contribution to journalArticlepeer-review

Abstract

We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of the fact that chemical bonding in both covalent systems and d-transition metals can be described in terms of the Pauling bond order. By adopting Brenner's original bond-order potential for carbon [Phys. Rev. B 42, 9458 (1990)] we devise an analytical expression that has an equivalent form for describing the C-C/Pt-Pt/Pt-C interactions. It resembles, in the case of the pure metal interaction, an embedded-atom scheme, but includes angularity. The potential consequently provides an excellent description of the properties of Pt including the elastic anisotropy ratio. The parameters for both the Pt-Pt interaction and the Pt-C interaction are systematically adjusted using a combination of experimental and theoretical data, the latter being generated by total-energy calculations based on density-functional theory. This approach offers good chemical accuracy in describing all types of interactions, and has a wide applicability for modeling metal-semiconductor systems.

Original languageEnglish (US)
Article number195124
Pages (from-to)1951241-19512411
Number of pages17561171
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number19
DOIs
StatePublished - May 15 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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