書誌事項
- タイトル別名
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- Quantum Chemical Calculations of Electron Transfer at Metal/Polymer Interfaces
- 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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説明
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.
収録刊行物
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- 粉体工学会誌
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粉体工学会誌 45 (6), 366-372, 2008
一般社団法人 粉体工学会
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詳細情報 詳細情報について
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- CRID
- 1390282679488955520
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- NII論文ID
- 130003952887
- 10021172325
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- NII書誌ID
- AN00222757
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- COI
- 1:CAS:528:DC%2BD1cXnslOjsrs%3D
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- ISSN
- 18837239
- 03866157
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- NDL書誌ID
- 9536459
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可