Lithium-mediated benzene adsorption on graphene and graphene nanoribbons

Dana Krepel, Oded Hod*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural stability and electronic properties of the underlying graphene derivatives are revealed. At sufficiently high densities, bare lithium adsorption turns armchair graphene nanoribbons metallic and their zigzag counterparts half-metallic due to charge transfer from the adatom to the π electronic system. Upon benzene adsorption, the lithium cation encounters two π systems, thus drawing charge back toward the benzene molecule. This, in turn, leads to the opening of a measurable bandgap, whose size and character are sensitive to the adsorbate density, thus indicating that a chemical detector based on lithium-adsorbed graphene may be devised. Our results are therefore expected to support the design of novel graphene-based sensing and switching devices.

Original languageEnglish
Pages (from-to)19477-19488
Number of pages12
JournalJournal of Physical Chemistry C
Volume117
Issue number38
DOIs
StatePublished - 26 Sep 2013

Funding

FundersFunder number
Seventh Framework Programme249225

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