http://dx.doi.org/10.1039/c2jm35345h">
 

Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Title

Atomic nitrogen chemisorption on graphene with extended line defects

Language

English

Abstract

The adsorption of N atoms onto a graphene substrate with extended line defects (ELDs) has been investigated by first-principles calculations. In the presence of recently observed extended line defects, the N adatom can be adsorbed onto both top and bridge sites of the graphene lattice. We demonstrate that chemisorption on ELDs in graphene can substantially affect their structural and electronic properties, depending in particular on specific adsorption sites and density. We also find that magnetism can be induced in ELD-graphene by nitrogenation at suitable N densities; a higher density of N adsorption onto the core carbon atoms of the ELD removes this. © 2012 The Royal Society of Chemistry.

Publication Date

2012

Source Publication Title

Journal of Materials Chemistry

Volume

22

Issue

39

Start Page

21167

End Page

21172

Publisher

Royal Society of Chemistry

ISSN (print)

09599428

ISSN (electronic)

13645501

This document is currently not available here.

Share

COinS