Possible Socket-Plug Standard Connection for Functionalized Graphene – Validation by DFT

Artikel i vetenskaplig tidskrift, 2016

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 nuleophilic 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.