title: Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane.
abstract: Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon gives a finite model system representing systems on the pathway from graphene to the graphane modification of the graphene sheet. Calculations at the DFT and coupled Hartree-Fock levels confirm that sp2cycles of bare carbon centres isolated by selective hydrogenation retain the essentially planar geometry and electron delocalization of the annulene that they mimic. Delocalization is diagnosed by the presence of ring currents, as detected by ipsocentric calculation and visualization of the current density induced in theπsystem by a perpendicular external magnetic field. These induced 'ring' currents have essentially the same sense, strength and orbital origin as in the free hydrocarbon. Subjected to the important experimental proviso of the need for atomic-scale control of hydrogenation, this finding predicts the possibility of writing single, multiple and concentric diatropic and/or paratropic ring currents on the graphene/graphane sheet. The implication is that pathways for free flow of ballistic current can be modelled in the same way.
authors.affiliation: Department of Chemistry , University of Sheffield , Sheffield S3 7HF, UK.
authors.forename: Patrick W
authors.initials: PW
authors.lastname: Fowler
authors.affiliation: Department of Chemistry , University of Sheffield , Sheffield S3 7HF, UK.
authors.forename: Christopher M
authors.initials: CM
authors.lastname: Gibson
authors.affiliation: Department of Chemistry , University of Sheffield , Sheffield S3 7HF, UK.
authors.forename: David E
authors.initials: DE
authors.lastname: Bean
keywords: aromaticity; graphane; graphene; nanographanes; nanographenes ; ring currents