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

An ab initio study

G. Profeta, A. Continenza, Arthur J Freeman

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We investigate the adsorption of a Ni monolayer on the β-SiC (001) 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 p-d 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
Article number045303
Pages (from-to)453031-453037
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number4
Publication statusPublished - Jul 15 2001

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Core levels
Adsorption
Charge transfer
adsorption
charge transfer
Surface states
Binding energy
shift
Transition metals
Monolayers
Metals
plane waves
reactivity
binding energy
transition metals
Electrons
trends
energy
metals
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Energetics and bonding properties of the Ni/β-SiC (001) interface : An ab initio study. / Profeta, G.; Continenza, A.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 64, No. 4, 045303, 15.07.2001, p. 453031-453037.

Research output: Contribution to journalArticle

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