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We have performed a quantum-mechanical study of a series of neutral polyenes, their multiply charged ions, and related ionic polymethines with a closed electron shell, using different methods/basis with/without electron correlations. The study shows that a multiple injection of charge carriers into a collective system of p-electrons causes a formation of distinctive electron levels in the energy gap along with a simultaneous regular gap shift in accordance to the number of injected carriers. Each charge generates its own solitonic electron density alternation wave on adjacent carbon atoms, as well as similar bond length and valence angle alternation waves. Established regularities in charge distribution and variations of bond lengths and valence angles may be used in the molecular design of organic semiconducting materials.

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The mechanisms of microhardness increase in thermoplastic polypropylene/multi‐walled carbon nanotubes (MWCNT) nanocomposites during electron irradiation (Ee = 1.8 MeV) with different absorption doses are investigated. The crystal structure of the nanocomposites, Raman scattering, and microhardness in a MWCNT concentration range between 0.1 and 5.0 wt% is studied in detail. During irradiation, changes in the degree of crystallinity of the polymer matrix, lattice parameters of the topologically ordered phase, Raman scattering, and microhardness show a complex conjugation process between the composite components. Their interaction is accomplished as the result of the formation of new bonds, which appeared with the radiation damages. Furthermore, the crosslinking of the internal MWCNT layers also contributes to an increase in the strength properties of the polymer nanocomposites. POLYM. COMPOS., 2010. © 2009 Society of Plastics Engineers