J. Phys. I France 3 (1993) 2299-2309
Electronic structure model for single B, C or N adatoms upon graphiteA. Rakotomahevitra1, C. Demangeat1, J.C. Parlebas1, G. Moraitis2 and E. Razafindrakoto3
1 I.P.C.M.S.-G.E.M.M.E. (UM 46 CNRS), Université Louis Pasteur, 67070 Strasbourg, France
2 Département de Physique, Université Marien Ngouabi, Brazzaville, Congo
3 Laboratoire d'Energétique, BP 906, Ankatso, Antananaxivo, Madagascar
(Received 17 February 1993, revised 11 June 1993, accepted 20 July 1993)
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 structure of the adsorbed atom is deduced for the most stable (hollow) position. 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.
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