Abstract
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.
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