Generalized Stone-Wales Transformations

Babić, Darko; Bassoli, Stefano; Casartelli, Mario; Cataldo, Franco; Vac, Ante Grao; Ori, Ottorino; York, Bryant W.

doi:10.1080/08927029508022032

Cited by 30 publications

(19 citation statements)

References 16 publications

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“…To extend the concept of primitive SW transformation, the rotation of a CC bond in a sp 2 network or any process that is equivalent to it is called GSWT . Although a single GSWT step only leads to the reconstruction in a local area of a large sp 2 network, a sequence of GSWTs was approved to be able to reconstruct the sp 2 carbon network into any shape .…”

Section: Stone–wales Transformation and Gswtmentioning

confidence: 99%

“…For a sp 2 ‐hybridized carbon network, its isomerization may occur via different ways, among which, the rotation of a CC bonds by ~90° in the plane of the network is the only one that does not change the nature of the sp 2 network. Such a process was broadly explored previously and was named as the generalized Stone–Wales transformation (GSWT) . It was found that GSWT is a crucial mechanism that facilitates most of the structural transformations and the defects evolution in carbon nanomaterials in the past few decades.…”

Section: Introductionmentioning

confidence: 99%

“…Such a process was broadly explored previously and was named as the generalized Stone-Wales transformation (GSWT). [26][27][28][29] It was found that GSWT is a crucial mechanism that facilitates most of the structural transformations and the defects evolution in carbon nanomaterials in the past few decades. To provide a complete information and deep understanding on the GSWTs as well as the associated structure isomerization in both carbon materials and the rised graphene-like 2D nanomaterials, [30][31][32] a specific review on this topic is highly desired.…”

Section: Introductionmentioning

confidence: 99%

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Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Liang

Ding

2016

WIREs Comput Mol Sci

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The structural transformation of various carbon nanomaterials, such as fullerene, carbon nanotube (CNT), and graphene, has been extensively studied both experimentally and theoretically. It was broadly recognized that the isomerization of the sp2‐hybridized carbon network through the generalized Stone–Wales transformation (GSWT), which is equivalent to a CC bond's in‐plane rotation, is the key mechanism facilitating most structural revolutions in carbon materials. The GSWT process also plays a crucial role in the shape change, defect healing and the growth in these carbon materials and may greatly affect their mechanical, chemical, and electronic performances. In this review, we summarize the previous studies on the GSWT and topological defects in the sp2 carbon network as well as the consequent results of sp2‐hybridized carbon materials’ isomerization, including structural shrinkage of the giant fullerenes and CNTs at high temperature, plastic deformation of CNTs, coalescence of the fullerenes and carbon peapods, topological defects evolution under high energetic irradiation, and healing of the defects during the chemical vapor deposition growth of CNT and graphene. This review provides a clear picture of the isomerization of the sp2‐hybridized carbon materials, from single step process until the large‐scale structural transformation, and many examples for the readers to get into the topic deeply step by step. WIREs Comput Mol Sci 2017, 7:e1283. doi: 10.1002/wcms.1283 This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science

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Section: Stone–wales Transformation and Gswtmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Liang

Ding

2016

WIREs Comput Mol Sci

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“…This new class of transformations represents a further generalization, potentially infinite, of the non-local rearrangements early proposed [13] to generate the entire isomeric space of a given C n fullerene starting for a limited number of inequivalent cages.…”

Section: Generation and Propagation Of Stone-wales Rearrangementsmentioning

confidence: 99%

Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments

Ori¹,

Cataldo²,

Putz

2011

IJMS

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Stone-Wales operators interchange four adjacent hexagons with two pentagon-heptagon 5|7 pairs that, graphically, may be iteratively propagated in the graphene layer, originating a new interesting structural defect called here Stone-Wales wave. By minimization, the Wiener index topological invariant evidences a marked anisotropy of the Stone-Wales defects that, topologically, are in fact preferably generated and propagated along the diagonal of the graphenic fragments, including carbon nanotubes and graphene nanoribbons. This peculiar edge-effect is shown in this paper having a predominant topological origin, leaving to future experimental investigations the task of verifying the occurrence in nature of wave-like defects similar to the ones proposed here. Graph-theoretical tools used in this paper for the generation and the propagation of the Stone-Wales defects waves are applicable to investigate isomeric modifications of chemical structures with various dimensionality like fullerenes, nanotubes, graphenic layers, schwarzites, zeolites.

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“…For simplicity, they are depicted in the dual space where each graph node corresponds to a fullerene face. As we have shown in (8), by varying the connectivity of the six underlined vertices 4,9,10,11,14,15 with a generalized Stone-Wales transformation of order 1, both isomers are reversibly interconverted.…”

mentioning

confidence: 91%

Topological Ranking of C₂₈Fullerenes Reactivity

Ori

Cataldo

Graovac

2009

Fullerenes, Nanotubes and Carbon Nanostructures

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We derive topological indications about relative stability of C 28 molecules. We compute the Wiener index for each molecular structure to determine topologically independent sites predicting a certain grade of reactivity of the fullerenic carbon atoms. Also, the number of 13 C NMR resonance peaks and their relative intensities are derived. Our considerations are performed in both topological spaces, the dual and the direct one.

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Generalized Stone-Wales Transformations

Cited by 30 publications

References 16 publications

Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments

Topological Ranking of C₂₈Fullerenes Reactivity

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Generalized Stone-Wales Transformations

Cited by 30 publications

References 16 publications

Isomerization of sp2‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Isomerization of sp2‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments

Topological Ranking of C28Fullerenes Reactivity

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Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Topological Ranking of C₂₈Fullerenes Reactivity