Quantum Chemical Calculations of Electron Transfer at Metal/Polymer Interfaces

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  • Shirakawa Yoshiyuki
    Department of Chemical Engineering and Materials Science, Faculty of Science Engineering, Doshisha University
  • Ii Naoto
    Department of Chemical Engineering and Materials Science, Faculty of Science Engineering, Doshisha University
  • Yoshida Mikio
    Department of Chemical Engineering and Materials Science, Faculty of Science Engineering, Doshisha University
  • Takashima Ryusuke
    Department of Chemical Engineering and Materials Science, Faculty of Science Engineering, Doshisha University
  • Shimosaka Atsuko
    Department of Chemical Engineering and Materials Science, Faculty of Science Engineering, Doshisha University
  • Hidaka Jusuke
    Department of Chemical Engineering and Materials Science, Faculty of Science Engineering, Doshisha University

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Other Title
  • 高分子物質の接触帯電における電子移動機構に関する検討
  • コウブンシ ブッシツ ノ セッショク タイデン ニ オケル デンシ イドウ キコウ ニ カンスル ケントウ

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Abstract

Calculations of contact charging at metal/polymer interfaces were performed by a quantum chemical method (DV-Xα). In the calculations, model clusters with dangling bonds were used. The model clusters showed surface states in the density of states, and the electron transfer occurred at the contact interfaces between polymer and Al. Then, 0.3nm was a reasonable value as the contact distance in the present simulation.<br>Contact electrifications between PTFE and six metals such as Pt, Au, Cu, Al, Pb and Ca were simulated. The charge transferred from the metal to PTFE depended on the work function of the metals, and had a gap in the range of 4.25-4.28eV. According the gap the metals were classified into two groups. If Fermi level of a metal is lower than the LUMO level of PTFE, the electrons of metal transfer to the surface state (interface state). Electrons in a metal with a higher Fermi level transfer to the conduction band of PTFE.

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