Intra-molecular Carrier Pathway Analysis in One-Dimensional Fused Furan Polymer

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概要

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• The electronic structure and density distribution in the poly-fused furans were investigated using density functional theory (DFT) calculations. Differential electron density (DED) distribution analysis of the neutral and charged states of oligomer species were calculated to visualize spatial charge modulation in the molecular. Polymers of fused furans [p-F(n)] were also investigated using one-dimensional periodic boundary conditions (PBC) for comparison. A difference in the electronic structure and density distribution of p-F(n) was found between electron and hole transport processes. The electronic states of F(n) and p-F(n) were discussed on the basis of the differential electron density distribution, density of states (DOS) around the frontier states, and crystal orbital overlap population (COOP) analysis.

• 2010-01-25

著者

• Kawabata Hiroshi

  Department Of Hematology And Oncology Graduate School Of Medicine Kyoto University

• Tachikawa Hiroto

  Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan

• Ohmori Shigekazu

  Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan

• Tokunaga Ken

  Division for General Education, Center for Research and Advancement in Higher Education, Kyushu University, Fukuoka 819-0395, Japan

• Kawabata Hiroshi

  Department of Electronic Science and Engineering, Kyoto University, Kyoto 606-8501, Japan

• Kawabata Hiroshi

  Department of Electronic Science and Engineering, Kyoto University, Kyoto 615-8510, Japan

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