Model Systems for the Cr/Polyimide Interface

  • A. Selmani
  • A. Ouhlal
  • A. Yelon


Using the density functional method, calculations have been performed on chromium-acetone and chromium- phthalimide systems. These complexes are expected to be good models of the bonding of chromium to the polyimide (PMDA-ODA) surfaces. It has been found that chromium binds strongly to the carbonyl group with a binding energy of 3.2 eV. This is a high value compared to that of aluminum (2.4 eV) and of copper (1 eV). Chromium has also been found to bind to the phenyl ring. The competition between the two sites present in the phthalimide molecule is in favor of the phenyl ring by 2.4 eV.


Carbonyl Group Phenyl Ring Equilibrium Geometry Density Functional Method Auxiliary Basis 
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Copyright information

© Springer Science+Business Media New York 1992

Authors and Affiliations

  • A. Selmani
    • 1
  • A. Ouhlal
    • 1
  • A. Yelon
    • 2
  1. 1.Chemical Engineering DepartmentÉcole Polytechnique de MontréalMontréal, Qué.Canada
  2. 2.Engineering Physics Department and Groupe de Couches MincesÉcole Polytechnique de MontréalMontréal, Qué.Canada

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