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A theoretical approach to the energetic stability and geometry of hydrogen and oxygen terminated diamond (100) surfaces

Published online by Cambridge University Press:  01 February 2011

Daniel Petrini  and
Karin Larsson
Daniel Petrini
Affiliation:
daniel.petrini@mkem.uu.se, Department of Material Chemistry, Angstrom Laboratory,, Box 538, Uppsala, Uppland, 75321, Sweden, 46184713736
Karin Larsson
Affiliation:
karin.larsson@mkem.uu.se
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Abstract

The thermodynamic stability of diamond (100) surfaces as a function of degree of hydrogen and oxygen-related termination coverage has been theoretically studied using DFT techniques. The results show that an exchange of the hydrogen atoms with hydroxyl groups is disfavored, whereas a corresponding exchange with oxygen atoms (in the ketone or ether position) is energetically preferred. The adsorption of up to about 50 % oxygen coverage (ether position) is, however, largely disfavored compared to a fully hydrogen-terminated surface. However, this oxygen termination will be energetically improved as the coverage increases above the 50 % level. The adsorption energy per terminating species (at 100% surface coverage) is −4.13 eV, −4.30 eV, −5.95 eV and 6.21 eV for H, OH, O(ketone) and O(ether) species, respectively.

Keywords

diamondsurface chemistrysurface reaction
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 890: Symposium Y – Surface Engineering for Manufacturing Applications , 2005 , 0890-Y08-19
Copyright
Copyright © Materials Research Society 2006

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