Energetics and bonding properties of the Ni /β-SiC (001) interface

An (formula presented) study

G. Profeta, A. Continenza, Arthur J Freeman

Research output: Contribution to journalArticle

Abstract

We investigate the adsorption of a Ni monolayer on the (formula presented) (formula presented) surface by means of highly precise first-principles all-electron full-potential linearized augmented plane wave calculations. Total-energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3–7.4 eV, are shown to be related to strong (formula presented) hybridization, common to both surface terminations and different adsorption sites and despite the large mismatch, can stabilize overlayer growth. A detailed analysis of the bonding mechanism, hybridization of the surface states, charge transfer, and surface core level shifts reveals the strong covalent character of the bonding. After a proper accounting of the Madelung term, the core-level shift is shown to follow the charge-transfer trend.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number4
DOIs
Publication statusPublished - Jan 1 2001

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Core levels
Adsorption
Charge transfer
Surface states
Binding energy
Transition metals
Monolayers
Metals
Electrons

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Energetics and bonding properties of the Ni /β-SiC (001) interface: An (formula presented) study",
abstract = "We investigate the adsorption of a Ni monolayer on the (formula presented) (formula presented) surface by means of highly precise first-principles all-electron full-potential linearized augmented plane wave calculations. Total-energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3–7.4 eV, are shown to be related to strong (formula presented) hybridization, common to both surface terminations and different adsorption sites and despite the large mismatch, can stabilize overlayer growth. A detailed analysis of the bonding mechanism, hybridization of the surface states, charge transfer, and surface core level shifts reveals the strong covalent character of the bonding. After a proper accounting of the Madelung term, the core-level shift is shown to follow the charge-transfer trend.",
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