Energetics and bonding properties of the Ni/$\beta$-SiC (001) interface: an ab-initio study
Abstract
We investigate the adsorption of a Ni monolayer on the -SiC(001) surface by means of highly precise first-principles all-electron FLAPW 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 - 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.
Cite
@article{arxiv.cond-mat/0102373,
title = {Energetics and bonding properties of the Ni/$\beta$-SiC (001) interface: an ab-initio study},
author = {G. Profeta and A. Continenza and A. J. Freeman},
journal= {arXiv preprint arXiv:cond-mat/0102373},
year = {2009}
}
Comments
11 pages and 6 figures, Latex-file, submitted to Phys.Rev.B