Boron‐doped diamond: Investigation of the stability of surface‐doping versus bulk‐doping using cyclic cluster model calculations

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

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