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Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane

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 sp cycl... Full description

Journal Title: Proceedings. Mathematical physical, and engineering sciences, 08 March 2014, Vol.470(2163), pp.20130617
Main Author: Fowler, Patrick W
Other Authors: Gibson, Christopher M , Bean, David E
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 1364-5021 ; PMID: 24611026 Version:1
Link: http://pubmed.gov/24611026
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recordid: medline24611026
title: Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane
format: Article
creator:
  • Fowler, Patrick W
  • Gibson, Christopher M
  • Bean, David E
subjects:
  • Aromaticity
  • Graphane
  • Graphene
  • Nanographanes
  • Nanographenes
  • Ring Currents
ispartof: Proceedings. Mathematical, physical, and engineering sciences, 08 March 2014, Vol.470(2163), pp.20130617
description: 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 sp cycles 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 the system 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...
language: eng
source:
identifier: ISSN: 1364-5021 ; PMID: 24611026 Version:1
fulltext: fulltext
issn:
  • 13645021
  • 1364-5021
url: Link


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titleWriting with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane
creatorFowler, Patrick W ; Gibson, Christopher M ; Bean, David E
ispartofProceedings. Mathematical, physical, and engineering sciences, 08 March 2014, Vol.470(2163), pp.20130617
identifierISSN: 1364-5021 ; PMID: 24611026 Version:1
subjectAromaticity ; Graphane ; Graphene ; Nanographanes ; Nanographenes ; Ring Currents
descriptionAlternating 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 sp cycles 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 the system 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...
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descriptionAlternating 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 sp cycles 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 the system 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...
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abstractAlternating 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 sp cycles 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 the system 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...
pmid24611026
doi10.1098/rspa.2013.0617
eissn14712946
date2014-03-08