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 language | English |
|---|---|
| Article number | 045303 |
| Pages (from-to) | 453031-453037 |
| Number of pages | 7 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 64 |
| Issue number | 4 |
| Publication status | Published - Jul 15 2001 |
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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 journal › Article
}
TY - JOUR
T1 - Energetics and bonding properties of the Ni/β-SiC (001) interface
T2 - An ab initio study
AU - Profeta, G.
AU - Continenza, A.
AU - Freeman, Arthur J
PY - 2001/7/15
Y1 - 2001/7/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0035878481&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035878481&partnerID=8YFLogxK
M3 - Article
VL - 64
SP - 453031
EP - 453037
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 4
M1 - 045303
ER -