Is 2-D Graphite an Ultimate Large Hydrocarbon? IV. Structure and Energy Spectra of Large Polycyclic Aromatic Hydrocarbons with Different Symmetry

Aleksandar Staykov, Lileta Gehrgel, Fritz Dietz, Nikolai Tyutyulkov

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4 Citations (Scopus)

Abstract

The structure and energy spectra of large polycyclic aromatic hydrocarbons (PAHs) with different symmetry and edge structure have been studied by quantum chemical methods. It is shown, that if the electron correlation is taken into account, the energy gap in the spectra of the one-electron excitation A E is different from zero as the number of π-centres of the PAHs, N, tends to infinity (N → ∞). Hydrocarbons with different edge structures but with the same symmetry have different energy gaps when N tends to infinity. Hydrocarbons with different symmetry but with the same edge structures have similar energy gap values.

Original languageEnglish
Pages (from-to)965-970
Number of pages6
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Volume58
Issue number10
Publication statusPublished - Oct 1 2003
Externally publishedYes

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Polycyclic Aromatic Hydrocarbons
Hydrocarbons
Energy gap
Electron correlations
Electrons

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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AU - Gehrgel, Lileta

AU - Dietz, Fritz

AU - Tyutyulkov, Nikolai

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