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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:  01 February 2011

Fatih Gurcag Sen ,
Yue Qi  and
Ahmet T Alpas
Fatih Gurcag Sen
Affiliation:
[email protected], University of Windsor, NSERC/GM of Canada Industrial Research Chair, Department of Mechanical, Automotive and Materials Engineering, Windsor, Canada
Yue Qi
Affiliation:
[email protected], General Motors Research and Development Center, Materials and Process Laboratory, Warren, Michigan, United States
Ahmet T Alpas
Affiliation:
[email protected], University of Windsor, NSERC/GM of Canada Industrial Research Chair, Department of Mechanical, Automotive and Materials Engineering, Windsor, Canada
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Abstract

The stability and electronic structure of fully H or F terminated and mixed H and F terminated diamond (111) surfaces were studied using first principles calculations. It was found that F atoms on the surface, like H, formed sp3 type bonding with C atoms, which resulted in a more stable 1×1 configuration rather than the π-bonded 2×1 construction of clean diamond. A phase diagram showing the stable surface composition regions was constructed as a function of chemical potentials of H and F. The diagram shows that the surface with 75% F (25% H) termination was unstable. The F terminated surface was more stable than H termination due to the formation of strong ionic C-F bonding and the close packing of the large F atoms. Due to the attractive forces developed between F atoms, a close packed surface was formed. Additionally, the exposure of C to the environment became restricted because of the large size of F atoms. Hence, F terminated diamond surface was more chemically inert compared to H terminated surface. To bring two F terminated surfaces together, a large repulsive force was required due to the negative charge on F atoms, and this led to low adhesion between two F terminated diamond surfaces compared to two H terminated surfaces.

Keywords

surface chemistrydiamondsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1130: Symposium W – Computational Materials Design via Multiscale Modeling , 2008 , 1130-W06-30
Copyright
Copyright © Materials Research Society 2009

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