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.
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