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Quantum Chemical Studies of Growth Mechanisms of Ultrananocrystalline Diamond

  • L.A. Curtiss
  • P. Zapoll
  • M. Sternberg
  • P.C. Redfernm
  • D.A. Horner
  • D.M. Gruen
Part of the NATO Science Series book series (NAII, volume 192)

Abstract

Computational studies of growth mechanisms on diamond surfaces based on C2 precursor have been reviewed. The investigations have postulated reaction mechanisms with diamond growth occurring by insertion of C2 into the C-H bonds of the hydrogen-terminated diamond surface or into π- bonded carbon dimers on dehydrogenated diamond surfaces. Reaction barriers for both growth and renucleation at (011) and (100) diamond surfaces had been calculated using quantum chemistry approaches. Preliminary results on growth mechanism involving CN precursors are also reported.

Keywords

diamond surface reactions growth mechanisms quantum chemical calculations CN precursor 

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Copyright information

© U.S. Government 2005

Authors and Affiliations

  • L.A. Curtiss
    • 1
  • P. Zapoll
    • 1
  • M. Sternberg
    • 1
  • P.C. Redfernm
    • 1
  • D.A. Horner
    • 1
    • 2
  • D.M. Gruen
    • 1
  1. 1.Argonne National LaboratoryArgonneUSA
  2. 2.North Central CollegeNapervilleUSA

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