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.

doping

pseudogap

pyridine

Lewis base

Lewis acid

acetonitrile

dative bonding

graphene

ammonia

boron

Författare

Valentina Cantatore

Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Itai Panas

Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Carbon

0008-6223 (ISSN)

Vol. 104 40-46

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Atom- och molekylfysik och optik

Materialkemi

Teoretisk kemi

Nanoteknik

Den kondenserade materiens fysik

DOI

10.1016/j.carbon.2016.03.051