Energetics of Large Fullerenes: Balls, Tubes, and Capsules

Adams, G. B.; Sankey, Otto F.; Page, J. B.; O’Keeffe, Michael; Drabold, D. A.

doi:10.1126/science.256.5065.1792

Cited by 197 publications

(102 citation statements)

References 8 publications

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“…32 The cohesive energy of the ͑10,10͒ SWNT obtained from the Brenner potential is ϳ−7.2 eV ͑ϳ0.02 eV relative to graphite͒ per carbon atom versus ϳ−7.36 eV ͑ϳ0.045 eV relative to graphite͒ per carbon atom obtained from ab initio calculations. 33 These comparisons indicate that the results obtained from the Brenner potential are in good agreement with those from the ab initio calculations. We also calculated the condensation energy of H 2 molecules confined in a ͑5,5͒ SWNT at 0 K by using the Brenner potential in conjunction with van der Waals interactions and by using ab initio DFT calculation, respectively.…”

Section: Theoretical Methodssupporting

confidence: 75%

Enhancement of hydrogen physisorption on single-walled carbon nanotubes resulting from defects created by carbon bombardment

et al. 2005

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The defect effect on hydrogen adsorption on single-walled carbon nanotubes ͑SWNTs͒ has been studied by using extensive molecular dynamics simulations and density functional theory ͑DFT͒ calculations. It indicates that the defects created on the exterior wall of the SWNTs by bombarding the tube wall with carbon atoms and C 2 dimers at a collision energy of 20 eV can enhance the hydrogen adsorption potential of the SWNTs substantially. The average adsorption energy for a H 2 molecule adsorbed on the exterior wall of a defected ͑10,10͒ SWNT is ϳ150 meV, while that for a H 2 molecule adsorbed on the exterior wall of a perfect ͑10,10͒ SWNT is ϳ104 meV. The H 2 sticking coefficient is very sensitive to temperature, and has a maximum value around 70 to 90 K. The electron density contours, the local density of states, and the electron transfers obtained from the DFT calculations clearly indicate that the H 2 molecules are all physisorbed on the SWNTs. At temperatures above 200 K, most of the H 2 molecules adsorbed on the perfect SWNT are soon desorbed, but the H 2 molecules can still remain on the defected SWNTs at 300 K. The detailed processes of H 2 molecules adsorbing on and desorbing from the ͑10,10͒ SWNTs are demonstrated.

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Section: Theoretical Methodssupporting

confidence: 75%

Enhancement of hydrogen physisorption on single-walled carbon nanotubes resulting from defects created by carbon bombardment

et al. 2005

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“…Compared with ab initio methods [9], tight-binding schemes [10] and molecular simulations [11] which have been used before to investigate the mechanical properties of fullerene-like material, our approach has the advantage that it is asymptotically correct for large systems and universal in the sense that different material systems enter on the level of their elastic and vdW constants. In particular we discuss C, MoS 2 and WS 2 , although we focus on the WS 2 nanoparticles used in the tribological experiments mentioned above.…”

Section: Introductionmentioning

confidence: 99%

Deformation and tribology of multi-walled hollow nanoparticles

Schwarz¹,

Komura²,

Safran³

2000

Europhys. Lett.

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Multi-walled hollow nanoparticles made from tungsten disulphide (WS 2 ) show exceptional tribological performance as additives to liquid lubricants due to effective transfer of low shear strength material onto the sliding surfaces. Using a scaling approach based on continuum elasticity theory for shells and pairwise summation of van der Waals interactions, we show that van der Waals interactions cause strong adhesion to the substrate which favors release of delaminated layers onto the surfaces. For large and thin nanoparticles, van der Waals adhesion can cause considerable deformation and subsequent delamination. For the thick WS 2 nanoparticles, deformation due to van der Waals interactions remains small and the main mechanism for delamination is pressure which in fact leads to collapse beyond a critical value. We also discuss the effect of shear flow on deformation and rolling on the substrate.

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“…A new type of nanocluster with non-hollow cores, consisting of a series of concentric tubes, was also obtained; these were considered to be hydrocarbon crystals. It was proved that the formation of fullerene or graphitic onions is more favorable than that of nanotubes [76]. However, unlike the arc-discharge method, where high pressure supports CNT growth and low gas pressure supports fullerene synthesis, both fullerene and CNTs can be produced in flame synthesis in large quantity under the same conditions.…”

Section: Premixed Flame Synthesismentioning

confidence: 97%

Carbon nanotubes synthesis using diffusion and premixed flame methods: a review

Mittal¹,

Dhand²,

Rhee³

et al. 2015

Carbon letters

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In recent years, flame synthesis has absorbed a great deal of attention as a combustion method for the production of metal oxide nanoparticles, carbon nanotubes, and other related carbon nanostructures, over the existing conventional methods. Flame synthesis is an energyefficient, scalable, cost-effective, rapid and continuous process, where flame provides the necessary chemical species for the nucleation of carbon structures (feed stock or precursor) and the energy for the production of carbon nanostructures. The production yield can be optimized by altering various parameters such as fuel profile, equivalence ratio, catalyst chemistry and structure, burner configuration and residence time. In the present report, diffusion and premixed flame synthesis methods are reviewed to develop a better understanding of factors affecting the morphology, positioning, purity, uniformity and scalability for the development of carbon nanotubes along with their correlated carbonaceous derivative nanostructures.

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Energetics of Large Fullerenes: Balls, Tubes, and Capsules

Cited by 197 publications

References 8 publications

Enhancement of hydrogen physisorption on single-walled carbon nanotubes resulting from defects created by carbon bombardment

Enhancement of hydrogen physisorption on single-walled carbon nanotubes resulting from defects created by carbon bombardment

Deformation and tribology of multi-walled hollow nanoparticles

Carbon nanotubes synthesis using diffusion and premixed flame methods: a review

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