Experimental and Theoretical Studies of the Interaction of Metals with Polymer Surfaces : A Case Study of the Use of a Model Molecular System to Study the Nature of Charge Storage in Short Polyenes

• The electronic and geometric changes in polyenes induced by doping with sodium have been studied using X-ray and Ultraviolet Photoeclectron Spectroscopy, and quantum chemical calculations. The molecular geometry changes induced by doping have been studied using the semiempirical Austin Model 1 method, the results of which has served as input parameters for Valence Effective Hamiltonian band structure calculations, which are compared with the experimental density-of-states data. The molecules studied are members of a series of diphenylpolyenes with 4, 5, 6 ir 7 C=C double bonds in the polyene part of the molecule, i.e., the series DPx, with x = 4, 5, 6 or 7. Since the frontier orbitals of the diphenylpolyenes are localized mostly on the polyene chain portion of the molecule, there is a high degree of separations in energy of the phenyl and polyene parts of the π-system. Hence, many chemical and electronic properties of diphenylpolyenes are similar to those of (at least short chain) trans-polyacerylene. The present doping results indicate the charge is stored in short polyenes in the form of two confined solitons per molecule.

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NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

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