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Surface Chemistry of CVD Diamond: Linking the Nanoscale and Mesoscale Modelling Hierarchies

  • I.I. Oleinik, D.G. Pettifor, A.P. Sutton (a1), C.C. Battaile (a2), D.J. Srolovitz (a3) and J.E. Butler (a4)...
Abstract
Abstract

The β-scission growth mechanism at the diamond (100) (2×1) surface is studied by a combination of nanoscale ab-initio LDA/GGA and semiempirical tight-binding techniques to provide the necessary input into the mesoscale variable time step Kinetic Monte-Carlo (KMC) simulations of CVD diamond growth. The reaction path of the beta-scission reaction is critically examined and the activation barrier of the reverse etching of the methylene adsorbate is deduced. Our quantum mechanical calculations support a previous semiempirical PM3 study confirming that the molecular mechanics values for the entalphy of the reaction are a factor of 2 wrong. This conclusion provides strong support for the preferential etching mechanism introduced into KMC to predict experimentally measured growth rates.

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