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Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first-principles investigation

Published online by Cambridge University Press:  31 January 2011

Fatih G. Sen ,
Yue Qi  and
Ahmet T. Alpas
Fatih G. Sen*
Affiliation:
Department of Mechanical, Automotive and Materials Engineering, University of Windsor, Windsor, Ontario N9B 3P4, Canada
Yue Qi
Affiliation:
Materials and Processes Laboratory, General Motors R&D Center, Warren, Michigan 48090-9055
Ahmet T. Alpas
Affiliation:
Department of Mechanical, Automotive and Materials Engineering, University of Windsor, Windsor, Ontario N9B 3P4, Canada
*
a) Address all correspondence to this author. e-mail: [email protected]
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Abstract

The effect of fluorine termination on the stability and bonding structure of diamond (111) surfaces were studied using first-principles calculations and compared with hydrogen termination by creating mixed F- and H-containing diamond surfaces. Surface F atoms, similar to H, formed sp3-type bonding with C atoms, which resulted in a more stable 1 × 1 configuration. The surface phase diagram built showed that the F-terminated surface was more stable in a larger-phase space than H termination, because of the formation of strong ionic C–F bonds and the development of attractive forces between F atoms, resulting in close packing of large F atoms. Hence, the F-terminated diamond surface was more chemically inert. A large repulsive force was required to bring two F-terminated surfaces together, because of the negative charge on F atoms, resulting in reduced adhesion tendency between two F-terminated diamond surfaces compared with H-terminated surfaces.

Keywords

AdhesionDiamondElectronic structure
Type
Outstanding Symposium Papers
Information
Journal of Materials Research , Volume 24 , Issue 8 , August 2009 , pp. 2461 - 2470
Copyright
Copyright © Materials Research Society 2009

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