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

Author

Valentina Cantatore

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

Itai Panas

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

Carbon

0008-6223 (ISSN)

Vol. 104 40-46

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology

Materials Science

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Atom and Molecular Physics and Optics

Materials Chemistry

Theoretical Chemistry

Nano Technology

Condensed Matter Physics

DOI

10.1016/j.carbon.2016.03.051

More information

Created

10/7/2017