Electronic properties and stability of graphene nanoribbons: An interpretation based on Clar sextet theory

Baldoni, Matteo; Sgamellotti, Antonio; Mercuri, Francesco

doi:10.1016/j.cplett.2008.09.018

Cited by 85 publications

(75 citation statements)

References 21 publications

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“…In fact, the width of the ribbon also influences the overall aromaticity of the graphene molecule and, therefore, its subsequentc hemical reactivity.F or example, PAHs i and iii (in Figure 1c)h ave au nique resonant structure, regardless of the different width; i is fully benzenoidw ith no localized double bonds, whereas iii is defined as aK ekule molecule, without af ully benzenoid structure and with reactive double bonds localized on the edges. [30] In conclusion, the chemicalr eactivity of the edges of ii is expected to be lower than that of iii,e ven in the presence of multiple resonant structures. The two resonant structures imply two configurations with the double bondsl ocalized on the opposite sides of the molecule (Figure 1c,ii),r evealing ac hemical reactivity between ab enzenoid system and localized double bonds.…”

Section: Chemical Reactivity Of Graphene Edgesmentioning

confidence: 87%

Chemistry at the Edge of Graphene

2015

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The selective functionalization of graphene edges is driven by the chemical reactivity of its carbon atoms. The chemical reactivity of an edge, as an interruption of the honeycomb lattice of graphene, differs from the relative inertness of the basal plane. In fact, the unsaturation of the pz orbitals and the break of the π conjugation on an edge increase the energy of the electrons at the edge sites, leading to specific chemical reactivity and electronic properties. Given the relevance of the chemistry at the edges in many aspects of graphene, the present Review investigates the processes and mechanisms that drive the chemical functionalization of graphene at the edges. Emphasis is given to the selective chemical functionalization of graphene edges from theoretical and experimental perspectives, with a particular focus on the characterization tools available to investigate the chemistry of graphene at the edge.

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Section: Chemical Reactivity Of Graphene Edgesmentioning

confidence: 87%

Chemistry at the Edge of Graphene

2015

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“…Bandgap is inversely proportional to ribbon width, superimposed with strong 3N periodicity. This alternation is explainable via Clar sextet theory 27 and Fermi wavelength 28 . The calculated band gap for structures B and C (see Fig.6,a) are almost superposed, showing that edge rippling does not appear to affect the gap for -OH termination, which is instead dominated by the choice of edge functional group.…”

Section: Resultsmentioning

confidence: 99%

Ripple edge engineering of graphene nanoribbons

Wagner

Ewels²,

Ivanovskaya³

et al. 2011

Phys. Rev. B

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It is now possible to produce graphene nanoribbons (GNRs) with atomically defined widths. GNRs offer many opportunities for electronic devices and composites, if it is possible to establish the link between edge structure and functionalisation, and resultant GNR properties. Switching hydrogen edge termination to larger more complex functional groups such as hydroxyls or thiols induces strain at the ribbon edge. However we show that this strain is then relieved via the formation of static outof-plane ripples. The resultant ribbons have a significantly reduced Young's Modulus which varies as a function of ribbon width, modified band gaps, as well as heterogeneous chemical reactivity along the edge. Rather than being the exception, such static edge ripples are likely on the majority of functionalized graphene ribbon edges.

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“…[44][45][46] It has also been applied to graphene-related systems, 46,47 carbon nanotubes, [48][49][50] and to ribbons 51,52 to some extent.…”

Section: Introductionmentioning

confidence: 99%

Clar’s Theory, π-Electron Distribution, and Geometry of Graphene Nanoribbons

et al. 2010

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We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the π-electron distribution, the geometry, the electronic/magnetic structure of graphene nanoribbons with different hydrogen edge terminations. We use density functional theory to obtain the equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, edge energies, band gaps, and edge-induced strains of graphene ribbons that we analyze in terms of Clar formulas. Based on their Clar representation, we propose a classification scheme for graphene ribbons that groups configurations with similar bond length alternations, STM patterns, and Raman spectra. Our simulations show how STM images and Raman spectra can be used to identify the type of edge termination.

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Electronic properties and stability of graphene nanoribbons: An interpretation based on Clar sextet theory

Cited by 85 publications

References 21 publications

Chemistry at the Edge of Graphene

Chemistry at the Edge of Graphene

Ripple edge engineering of graphene nanoribbons

Clar’s Theory, π-Electron Distribution, and Geometry of Graphene Nanoribbons

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