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A Theoretical Study of the Energetic Stability and Geometry of Hydrogen- and Oxygen-Terminated Diamond (100) Surfaces

✍ Scribed by Petrini, D.; Larsson, K.


Book ID
120217468
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
272 KB
Volume
111
Category
Article
ISSN
1932-7447

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Hydrogenation and oxygenation of the (10
✍ Sque, S. J. ;Jones, R. ;Briddon, P. R. πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 767 KB

## Abstract __Ab initio__ density‐functional‐theory calculations have been performed to determine the structural and electronic properties of the (100) diamond surface with various hydrogen and oxygen terminations. Total energies indicate that an –OH‐terminated surface is favoured over an oxygenate