Optical and magnetic signatures of localized excitations in polyaniline

Technical Report · Tue Dec 31 23:00:00 EST 1991

DOI:https://doi.org/10.2172/6916274· OSTI ID:6916274

Su, W P ^[1]; Epstein, A J ^[2]; Kim, J ^[3]

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1. Houston Univ., TX (United States). Dept. of Physics Ohio State Univ., Columbus, OH (United States)
2. Ohio State Univ., Columbus, OH (United States)
3. Houston Univ., TX (United States). Dept. of Physics

Using a tight-binding Hamiltonian we study the lattice configurations and electronic structures of three forms of polyaniline: leucoemeraldine base (LEB), emeraldine base (EB) and pernigraniline base (PNB). Both bond length and ring rotation angle are considered in the structure relaxation. The dominant elementary excitations of isolated chains are found to be solitons is PNB and bipolarons in EB and in LEB. Optical absorptions of the ground states and of the solitonic and polaronic excitations are calculated and compared with experiments. The spin density profile of a single neutral soliton in PNB is discussed in connection with magnetic measurements.

• Research Organization: Ohio State Univ., Columbus, OH (United States)
• Sponsoring Organization: DOE; DOD; USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
• DOE Contract Number: FG02-88ER45347
• OSTI ID: 6916274
• Report Number(s): DOE/ER/45347-51; ON: DE93001954
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ABSORPTION SPECTRA
AMINES
ANILINE
AROMATICS
BOND LENGTHS
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY-LEVEL TRANSITIONS
EXCITATION
HAMILTONIANS
LENGTH
MAGNETIC PROPERTIES
MATHEMATICAL OPERATORS
ORGANIC COMPOUNDS
ORGANIC POLYMERS
PHYSICAL PROPERTIES
POLARONS
POLYMERS
QUANTUM OPERATORS
QUASI PARTICLES
RELAXATION
SOLITONS
SPECTRA