Interaction of Bathocuproine with Ca and Au Studied by Density Functional Theory
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概要
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The electronic structure of the interface between a bathocuproine (BCP) molecule and metal surface was studied by density functional theory. Ca(111) and Au(111) surfaces composed of 13 atoms were considered as the metal surface and one BCP molecule was put on the metal surface. In case of BCP on Au, the interaction was found to be small; however, for BCP on Ca, electron density of states near the Fermi level was observed. The results were compared with those of the experiments. It was analyzed that the electron density of states near the Fermi level were formed by an interaction between Ca 4s and C 2p. The effects of the interaction on the electrical properties were discussed.
- 2009-12-25
著者
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Akimoto Katsuhiro
Institute Of Applied Physics University Of Tsukuba
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Sakurai Takeaki
Institute Of Applied Physics University Of Tsukuba
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Bhatt Mahesh
Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan
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Suzuki Shugo
Institute of Material Science, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan
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Sakurai Takeaki
Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan
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