Energetics and bonding properties of the Ni /{beta}-SiC (001) interface: An abinitio study
We investigate the adsorption of a Ni monolayer on the {beta}-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.
- Sponsoring Organization:
- (US)
- DOE Contract Number:
- F602-88ER45372
- OSTI ID:
- 40277190
- Journal Information:
- Physical Review B, Vol. 64, Issue 4; Other Information: DOI: 10.1103/PhysRevB.64.045303; Othernumber: PRBMDO000064000004045303000001; 017128PRB; PBD: 15 Jul 2001; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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