Possible socket-plug standard connection for functionalized graphene – Validation by DFT

Possible socket-plug standard connection for functionalized graphene – Validation by DFT A possible Socket-Plug standard coupling to connect molecular moieties to graphene is proposed whereby the electronic characteristics in the vicinity of the Fermi energy become virtually independent of choice of molecular “antenna”. Proof of concept is offered by means of DFT. A Lewis acid – base coupling is utilized. Thus, the socket property is obtained by boron atoms introduced in the graphene matrix, while the plug property is offered by a lone-pair of the molecular adsorbate. Standard electronic response of boron doped graphene to three different nucleophilic adsorbates is demonstrated. Moreover, conceptual connection is made to hydrogenated pristine graphene and the origins of the similarities in the electronic structures are analyzed. Boron doping introduces holes in the valence band while the dative bonding between electrophilic boron sites and nucleophilic lone-pairs effectively achieves electronic undoping of the boron doped graphene. The Lewis acid – base connection is understood to render the socket-plug functionality robust to adsorption–desorption of the “antenna” molecules. This socket-plug standard may well comprise a necessary prerequisite for making systematic progress in contemporary graphene technology. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Carbon Elsevier

Possible socket-plug standard connection for functionalized graphene – Validation by DFT

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier Ltd
ISSN
0008-6223
D.O.I.
10.1016/j.carbon.2016.03.051
Publisher site
See Article on Publisher Site

Abstract

A possible Socket-Plug standard coupling to connect molecular moieties to graphene is proposed whereby the electronic characteristics in the vicinity of the Fermi energy become virtually independent of choice of molecular “antenna”. Proof of concept is offered by means of DFT. A Lewis acid – base coupling is utilized. Thus, the socket property is obtained by boron atoms introduced in the graphene matrix, while the plug property is offered by a lone-pair of the molecular adsorbate. Standard electronic response of boron doped graphene to three different nucleophilic adsorbates is demonstrated. Moreover, conceptual connection is made to hydrogenated pristine graphene and the origins of the similarities in the electronic structures are analyzed. Boron doping introduces holes in the valence band while the dative bonding between electrophilic boron sites and nucleophilic lone-pairs effectively achieves electronic undoping of the boron doped graphene. The Lewis acid – base connection is understood to render the socket-plug functionality robust to adsorption–desorption of the “antenna” molecules. This socket-plug standard may well comprise a necessary prerequisite for making systematic progress in contemporary graphene technology.

Journal

CarbonElsevier

Published: Aug 1, 2016

References

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