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- Title
Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.
- Authors
Janetzko, Florian; Bredow, Thomas; Geudtner, Gerald; Köster, Andreas M.
- 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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008
- Subjects
DIAMONDS; DENSITY functionals; BULK solids; BORON; PHYSICAL &; theoretical chemistry
- Publication
Journal of Computational Chemistry, 2008, Vol 29, Issue 13, p2295
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.20997