Stability of CH3 molecules trapped on hydrogenated sites of graphene

Golibjon Berdiyorov, M. V. Milošević, F. M. Peeters, Adri C T Van Duin

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We study the effect of a hydrogen atom on the thermal stability of a trapped CH3 molecule on graphene using ReaxFF molecular dynamics simulations. Due to the hydrogen-molecule interaction, enhanced pinning of the CH3 molecule is observed when it is positioned adjacent to the graphene site with the hydrogen atom. We discuss the formation process of such a stable configuration, which originates from different adhesion and migration energies of the hydrogen atom and the CH3 molecule. We also studied the effect of the CH3-H configuration on the electronic transport properties of graphene nanoribbons using first principles density-functional calculations. We found that the formation of the CH3-H structure results in extra features in the transmission spectrum due to the formation of strongly localized states, which are absent when the CH3 molecule is trapped on pristine graphene. Our findings will be useful in exploiting gas sensing properties of graphene, especially for selective detection of individual molecules.

Original languageEnglish
Pages (from-to)60-65
Number of pages6
JournalPhysica B: Condensed Matter
Volume455
DOIs
Publication statusPublished - 15 Dec 2014

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Graphene
graphene
Molecules
Hydrogen
molecules
hydrogen atoms
Atoms
Nanoribbons
Carbon Nanotubes
configurations
Transport properties
Density functional theory
Molecular dynamics
adhesion
Thermodynamic stability
thermal stability
Adhesion
transport properties
Gases

Keywords

  • Electronic transport
  • Graphene
  • Molecular dynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials
  • Electrical and Electronic Engineering

Cite this

Stability of CH3 molecules trapped on hydrogenated sites of graphene. / Berdiyorov, Golibjon; Milošević, M. V.; Peeters, F. M.; Van Duin, Adri C T.

In: Physica B: Condensed Matter, Vol. 455, 15.12.2014, p. 60-65.

Research output: Contribution to journalArticle

Berdiyorov, Golibjon ; Milošević, M. V. ; Peeters, F. M. ; Van Duin, Adri C T. / Stability of CH3 molecules trapped on hydrogenated sites of graphene. In: Physica B: Condensed Matter. 2014 ; Vol. 455. pp. 60-65.
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