Hartree-Fock calculations for the electronic and lattice structures in heavily sodium doped polyacetylene

• Published in: Synthetic metals Vol. 85; no. 1; pp. 1061 - 1064
• Main Authors: Yamashiro, A., Ikawa, A., Fukutome, H.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Lausanne Elsevier B.V 15.03.1997; Amsterdam Elsevier Science; New York, NY
• Subjects: Applied sciences; Electrical, magnetic and optical properties; Electron density; Exact sciences and technology; excitation spectra calculations; Metal-insulator phase transitions; Organic polymers; Physicochemistry of polymers; Polyacetyiene and derivatives; Properties and characterization; Semi-empirical models and model calculations; excitation spectra calculations; Semi-empirical models and model calculations; Electron density; Polyacetyiene and derivatives; Metal-insulator phase transitions; Hartree Fock model; Theoretical study; Coulomb interaction; Modeling; Acetylene polymer; Electronic structure; Metal insulator transition; Sodium; Doped polymer; Excitation spectrum; Electrical conductor; Lattice structure

We evaluated 3D interactions in highly Na-doped polyacetylene, (CH) x, reasonably based on the structure reported in an X ray experiment. Interchain transfers (ICTs) via dopants estimated quantum chemically are found to reach up to 0.93 eV and spread over five sites on each adjacent chain at doping...