Abstract
The structure and energy spectra of very large polybenzenoid alternant hydrocarbons (with up to N∼10 3 C-atoms) with different edge structures and defects were investigated theoretically. In all the cases, the calculated values of the energy gap width tend monotonically to a value different from zero when the electron correlation is taken into account. Typical surface (Tamm) states, namely non-bonding MOs, appear in the cases of non-Kekulé, open-shell hydrocarbons featuring point defects with a definite topology. The electrons occupying the non-bonding MOs are ferromagnetically coupled. These hydrocarbons are in fact polyradicals with a substantial value of the specific π-electron energy, which determines their relative stability.
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