title: Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study.
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.
authors.affiliation: Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
authors.forename: Pavlo O
authors.initials: PO
authors.lastname: Dral
authors.forename: Milan
authors.initials: M
authors.lastname: Kivala
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark