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A Theoretical Study Of The Energetics And Vibrational Spectra Of Oxygenated (100) Diamond Surfaces

Published online by Cambridge University Press:  10 February 2011

S. Skokov ,
B. Weiner  and
M. Frenklach
S. Skokov
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802
B. Weiner
Affiliation:
Department of Physics, The Pennsylvania State University, DuBois, PA 15801
M. Frenklach
Affiliation:
Department of Mechanical Engineering, The University of California, Berkeley, CA 94720-1740
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Abstract

Static quantum ab initio and quantum semiempirical molecular dynamics calculations were employed to study reconstructions of (100) diamond surfaces in presence of hydrogen and oxygen. The results indicate that the energetically most favorable structures of oxygenated surfaces are those with chemisorbed hydroxyl groups. It was found that hydrogen bonds are formed among chemisorbed oxygenated species. The formation of these hydrogen bonds is shown to be an important factor in stabilization of adlayers. A number of important vibrational modes characteristic of oxygenated diamond surfaces were identified. The analysis of surface vibrational spectra demonstrates the influence of the local environment on the position of vibrational modes and can be useful for interpretation of experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 416: Symposium DD – Diamond for Electronic Applications , 1995 , 281
Copyright
Copyright © Materials Research Society 1996

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References

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