Doped Polycyclic Aromatic
Hydrocarbons as Building
Blocks for Nanoelectronics: A Theoretical Study
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Abstract
Density functional theory (DFT) and semiempirical UHF
natural orbital
configuration interaction (UNO-CI) calculations are used to investigate
the effect of heteroatom substitution at the central position of a
model polycyclic aromatic hydrocarbon. The effects of the substitution
on structure, strain, electronic and spectral properties, and aromaticity
of the compounds are discussed