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Surface characterization of C-, Si- and Ge-containing polymer backbones

Surface characterization of C-, Si- and Ge-containing polymer backbones. N. Sukumar Curt M. Breneman Rensselaer Polytechnic Institute. METHOD. Saturated: (-CH 2 -) 8 (-SiH 2 -) 8 (GeH 2 -) 8 (-SiF 2 -) 8 [-Si(CN) 2 -] 8 (-GeF 2 -) 8 [-Ge(CN) 2 -] 8. Unsaturated: (-CH=CH-) 4

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Surface characterization of C-, Si- and Ge-containing polymer backbones

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  1. Surface characterization of C-, Si- and Ge-containing polymer backbones N. Sukumar Curt M. Breneman Rensselaer Polytechnic Institute

  2. METHOD Saturated: (-CH2-)8 (-SiH2-)8 (GeH2-)8 (-SiF2-)8 [-Si(CN)2-]8 (-GeF2-)8 [-Ge(CN)2-]8 Unsaturated: (-CH=CH-)4 (-SiH=SiH-)4 (-GeH=GeH-)4 (-SiF=SiF-)4 (-SiCN=SiCN-)4 (-GeF=GeF-)4 (-GeCN=GeCN-)4 Ab initio DFT (PBE/6-31G*) computations on octamers: * Geometry did not optimize properly without constraints in gas phase.

  3. Geometry did not optimize properly without constraints in gas phase

  4. Surface Electrostatic & Ionization Potentials • Electrostatic Potential (EP): • Politzer's Local Average Ionization Potential (PIP): computed on the molecular Van der Waals surface (as approximated by the ρ(r)=0.002 e/Bohr3 electron density isosurface).

  5. Histograms

  6. Kickoff Meeting – Sept. 23, 2010

  7. Kickoff Meeting – Sept. 23, 2010

  8. Histograms

  9. Kickoff Meeting – Sept. 23, 2010

  10. Kickoff Meeting – Sept. 23, 2010

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