Accession Number : ADA140486

Title :   Cluster Calculation of Electronic Structure of the Diamond (111) Surface Using the XAlpha-Scattered Wave Method.

Descriptive Note : Master's thesis,


Personal Author(s) : McKeown,W T

PDF Url : ADA140486

Report Date : Dec 1983

Pagination or Media Count : 135

Abstract : This report describes a computer-based calculation of the energy eigenvalues of electrons in the C5H9 diamond-structural complex, which serves as a cluster model of the diamond (111) surface. The report discusses the theoretical aspects of Hartree-Fock Theory, Self-Consistent-Field Theory and Scattering Theory. It also contains a discussion on the computer programs in a broad context, highlighting the general approach taken. Lastly, it discusses the calculated results for C5H9 and compares these with earlier work of others obtained using the same computational scheme applied to the C5H12 cluster as a model of crystalline diamond. The results are also compared with a published pseudopotential calculation of the diamond (111) surface which does not use a cluster approach. Good agreement with these calculations and with experiment is obtained for the energy gap in diamond. In addition the location and energy spread of the surface states which appear in the gap agree well with the pseudopotential calculation. The cluster method used thus appears promising for modeling surfaces and localized defects in covalently bonded solids having the diamond structure. (Author)

Descriptors :   *Computations, *Eigenvalues, *Electron energy, *Diamonds, *Molecular complexes, Clustering, Computer applications, Carbon compounds, Hydrogen compounds, Computer programs, Energy gaps, Charged particles, Particle beams, Scattering

Subject Categories : Geology, Geochemistry and Mineralogy
      Numerical Mathematics
      Atomic and Molecular Physics and Spectroscopy
      Nuclear Physics & Elementary Particle Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE