Theoretical studies of icosahedral C60 and some related species

Stone, Anthony J.; Wales, David J.

doi:10.1016/0009-2614(86)80661-3

Cited by 1,847 publications

(1,114 citation statements)

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“…14 In addition to such 5-8-5 defects, we have also investigated the common 5-7-7-5 rings, that is, the so-called Stone-Wales (SW) defects, which play an important role in carbon nanotubes and other graphitic materials. 15 Along the graphite-GO-FGS path, the Raman spectra undergo changes ( Figure 1) that are similar to those observed in the graphite to amorphous carbon transition. 13 Specifically, the G band broadens significantly and displays a shift to higher frequencies (blue-shift), and the D band grows in intensity.…”

Section: Intercalation and Stitching Of Graphite Oxide With Diaminoalmentioning

confidence: 52%

“…Finally, we have investigated the Raman spectra of a SW (5-7-7-5) defect (Figure 3e) 15 and a C 2 vacancy (5-8-5) defect (Figure 3f). 14 As noted earlier, in these cases, the supercell does change quite significantly upon relaxation.…”

Section: Intercalation and Stitching Of Graphite Oxide With Diaminoalmentioning

confidence: 99%

“…The hydroxyl groups possess acidic protons, allowing GO to undergo intercalation through ion exchange, analogous to MMT clays. [13][14][15][16] However, unlike MMT, its rich surface chemistry also allows covalent bonding of the intercalant directly to the layers. Chemistries targeted at the hydroxy and epoxy functionalites have been studied previously, with the objective of assessing the reactivity of these functional groups in the intercalated structure, as well as controlling the interlayer spacing and hydrophobicity by careful consideration of the size and molecular structure of the intercalants.…”

Section: Introductionmentioning

confidence: 99%

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Intercalation and Stitching of Graphite Oxide with Diaminoalkanes

et al. 2007

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The intercalation reaction of graphite oxide with diaminoalkanes, with the general formula H 2 N(CH 2 ) n NH 2 (n ) 4-10), was studied as a method for synthesizing pillared graphite with tailored interlayer spacing. Interlayer spacings from 0.8 to 1.0 nm were tailored by varying the size of the intercalant from (CH 2 ) 4 to (CH 2 ) 10 . X-ray diffraction and infrared spectroscopy were used to confirm intercalation, and the frequency of the CH 2 stretch confirmed that the intercalants are in a disordered state, with an important contribution from the gauche conformer. Sequential intercalation of diaminoalkanes followed by dodecylamine demonstrated the inability of these "stitched" systems to undergo expansion along the c-direction, indicative of cross-linking. Finally, the reaction of graphite oxide with diaminoalkanes under reflux and for extended periods (>72 h) resulted in the chemical reduction of the graphite oxide to a disordered graphitic structure.

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Section: Intercalation and Stitching Of Graphite Oxide With Diaminoalmentioning

confidence: 52%

Section: Intercalation and Stitching Of Graphite Oxide With Diaminoalmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Intercalation and Stitching of Graphite Oxide with Diaminoalkanes

et al. 2007

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“…The mechanism may involve ring migration mechanisms such as the Stone-Wales rearrangement, 52 which has been invoked to explain fullerene isomerisation. It is notable that the cage structures observed in heat treated non-graphitising carbons fall into quite a narrow size range, typically 5-15 nm, suggesting that structures in this size range have a special stability.…”

Section: Discussionmentioning

confidence: 99%

Structure of non-graphitising carbons

Harris¹

1997

International Materials Reviews

198

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Despite many years of research, the detailed atomic structure of many important carbon materials remains poorly understood. In particular, the structure of those carbons which can not be transformed into graphite by high temperature heat treatment has never been clearly established. These non-graphitising carbons are of considerable commercial importance in a variety of fields, and a better understanding of their structure is clearly needed. Recently, it has been suggested that non-graphitising carbons may have a microstructure which is related to that of fullerenes. In the present paper, the evidence for this will be considered in detail and the advantages of the new model over previous models of non-graphitising carbons will be discussed. As well as microporous nongraphitising carbons, other forms of carbon including glassy carbon and carbon fibres will be considered.IMRj304 IntroductionAlthough graphite is the most stable form of carbon at normal temperatures and pressures, it is a remarkable fact that many carbons can not be transformed into crystalline graphite even at temperatures of 3000°C and above. The so called 'non-graphitising' carbons tend to be hard, low density materials, with isotropic, microporous structures. 1 -6 In contrast, graphitising carbons are soft and non-porous, with densities much closer to that of crystalline graphite. Nongraphitising carbons can develop exceptionally high surface areas when 'activated' by treatment with a mild oxidising agent, and the resulting activated carbons are widely used as adsorbents and as catalyst supports. 4 -6 Despite their commercial importance, however, the detailed structure of these carbons at the atomic level is still poorly understood. The traditional view is that the microstructure consists of twisted networks of carbon layer planes crosslinked by bridging groups, explaining both their hardness and their resistance to graphitisation, 2 but the precise nature of such bridging groups has never been properly established. Earlier suggestions that Sp3bonding may be present in non-graphitising carbons do not appear to stand up to detailed analysis, as discussed in the 'Problems with early models' section later. The relatively recent discovery of the fullerenes,7-9 and subsequently of related structures such as carbon nanotubes 10 -12 and nanoparticles,13,14 has given us a new perspective on Sp2 bonded carbon structures. Most importantly, we now know that carbon structures containing non-six membered rings can be highly stable. It therefore seems worth considering the idea that microporous non-graphitising carbons may be fullerene-like in nature. Recent work has provided support for this view by showing that high temperature heat treatments can transform microporous carbons into fullerene like nanoparticles. 15 The purpose of the present paper is to consider further the evidence that non-graphitising carbons contain fullerene related elements. In addition to microporous carbons, a related class of non-graphitising carbon known as glassy carbon will also...

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“…9 We took two finite pieces of right-handed and left-handed nanotubes and connected them in a way that-beyond the usual hexagonsonly pentagons and heptagons appear in the carbon lattice, since these are the defects that emerge in Stone-Wales transformations. 10 Once the topology was found, we performed a simple preoptimization by setting all bond lengths to the usual 1.42 Å value and relaxing the structure with simple molecular dynamics. The resulting geometry was then used to construct the input for the DFT calculations ͑full geometry optimization and density of states, see below͒.…”

Section: Methodsmentioning

confidence: 99%