| Presentation | 1995/7/26 Energy calculation of molecular orientation in epitaxial organic films Hirokazu Tada, Shinro Mashiko, |
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| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | Molecular orientation of vanadyl phthalocyanine (VOPc) adsorbed on KBr and KCl was studied by molecular mechanics simulation. Structure and charge distribution of a moleculae varied depending on the underlying atoms and orientation. A VOPc molecule with an oxygen atom oriented upward with respect to the substrate surface was found to be more stable than that oriented downward. The central vanadium atom preferred to stay on potassium cations rather than on halogen anions. The lattices optimized in this study agree well with the experimental results. In the epitaxial form on KBr and KCl, the angle between the [100] axis of the substrates and the molecular axis passing through two bridge-nitrogen atoms was 39°and 45°, respectively. The dovetail molecular packing was observed on KCl, while some voids existed between molecules in the optimized packing on KBr. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | molecular mechanics / vanadyl phthalocyanine / epitaxy / alkali halide / molecular orientation |
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| Conference Information | |
| Committee | OME |
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| Conference Date | 1995/7/26(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
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| Registration To | Organic Material Electronics (OME) |
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| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | Energy calculation of molecular orientation in epitaxial organic films |
| Sub Title (in English) | |
| Keyword(1) | molecular mechanics |
| Keyword(2) | vanadyl phthalocyanine |
| Keyword(3) | epitaxy |
| Keyword(4) | alkali halide |
| Keyword(5) | molecular orientation |
| 1st Author's Name | Hirokazu Tada |
| 1st Author's Affiliation | Kansai Advanced Research Cenetr, Communications Research Laboratory() |
| 2nd Author's Name | Shinro Mashiko |
| 2nd Author's Affiliation | Kansai Advanced Research Cenetr, Communications Research Laboratory |
| Date | 1995/7/26 |
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| Volume (vol) | vol.95 |
| Number (no) | 187 |
| Page | pp.pp.- |
| #Pages | 6 |
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