A. Rakotomahevitra et al., ELECTRONIC-STRUCTURE MODEL FOR SINGLE B-ADATOMS, C-ADATOMS OR N-ADATOMS UPON GRAPHITE, Journal de physique. I, 3(11), 1993, pp. 2299-2309
An extra-orbital tight-binding scheme and a repulsive Born-Mayer model
are used to determine the total adsorption energy of a 2p adatom (B,
C or N) at the surface of graphite. The corresponding electronic struc
ture of the adsorbed atom is deduced for the most stable (hollow) posi
tion. Our model allows us to exhibit an increase of the local density
of states on the adatom and a decrease of charge transfer (from adatom
to carbon) when going from boron to nitrogen.