Optical and magnetic signatures of localized excitations in polyaniline

Technical Report · Thu Oct 01 04:00:00 EDT 1992

DOI:https://doi.org/10.2172/10187592· OSTI ID:10187592

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

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

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: USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
• DOE Contract Number: FG02-88ER45347
• OSTI ID: 10187592
• Report Number(s): DOE/ER/45347--51; ON: DE93001954
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
ABSORPTION SPECTRA
ANILINE
BOND LENGTHS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
ELECTRONIC STRUCTURE
EXCITATION
HAMILTONIANS
MAGNETIC PROPERTIES
ORGANIC POLYMERS
PHYSICAL PROPERTIES
POLARONS
RELAXATION
SOLITONS