title: Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.
abstract: Boron-doped bulk diamond and the boron-doped hydrogen terminated (001) surface of diamond were investigated using the cyclic cluster model. Structure and stability of the hydrogen-terminated (001) surface were calculated and compared with experimental and other theoretical results from the literature. Boron-doping was modeled by substitution of a carbon atom by a boron atom in different positions with increasing distance from the surface up to boron-doped bulk diamond. In agreement with experiments on nanoclusters, boron is most stable in the first surface layers. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Universität Bonn, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Janetzko
authors.forename: Thomas
authors.initials: T
authors.lastname: Bredow
authors.forename: Gerald
authors.initials: G
authors.lastname: Geudtner
authors.forename: Andreas M
authors.initials: AM
authors.lastname: Köster