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Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations
Article first published online: 13 MAY 2008
DOI: 10.1002/jcc.20997
Copyright © 2008 Wiley Periodicals, Inc.
Issue
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Journal of Computational Chemistry
Special Issue: Computational Solid State Chemistry
Volume 29, Issue 13, pages 2295–2301, October 2008
Additional Information
How to Cite
Janetzko, F., Bredow, T., Geudtner, G. and Köster, A. M. (2008), Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations. Journal of Computational Chemistry, 29: 2295–2301. doi: 10.1002/jcc.20997
Publication History
- Issue published online: 28 JUL 2008
- Article first published online: 13 MAY 2008
- Manuscript Accepted: 7 MAR 2008
- Manuscript Received: 5 FEB 2008
Funded by
- Deutsche Forschungsgemeinschaft (DFG)
- CONACyT. Grant Numbers: 40379-F, 60117-U
- Abstract
- Article
- References
- Cited By
Keywords:
- boron-doped diamond;
- cyclic cluster model;
- density-functional theory;
- semiempirical methods
Graphical Abstract
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