Elastic moduli of single-walled carbon nanotubes and their ropes

Gupta, Shuchi; Dharamvir, Keya; Jindal, V. K.

doi:10.1103/physrevb.72.165428

Cited by 94 publications

(93 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…34 Such pressure induced phase transitions have already been studied in Ref. 16. From that model, we found that about 34 Å diameter tubes show faceting even at ambient conditions; however Tersoff 35 found this for 25 Å diameter tubes and Lopez et al 36 observed this faceting for 17 Å tubes.…”

Section: Discussionsupporting

confidence: 54%

“…19 In Ref. 16, we have studied the structural transformations of CNT bunches on application of hydrostatic pressure. For temperature dependent studies of the dynamics and statics of CNT bunches, we use procedures similar to those described in Ref.…”

Section: Theoretical Modelmentioning

confidence: 99%

“…[10][11][12][13][14][15] Various pressure effects on isolated as well as bunches of rigid and non-rigid tubes have already been reported in our earlier papers. 4,16 a Author with whom correspondence be made, e-mail: jindal@pu.ac.in In carbon nanotubes, phonon dispersions provide most of the information that is needed to calculate the harmonic thermodynamical quantities as well as the dominant contribution to thermal expansion and specific heat. A detailed review of the vibrational properties of carbon nanotubes has been reported by Dresselhaus et al 17 and Sauvajol et al 18 In this paper we consider only the weak Van der Waal (VdW) interactions between the atoms on different nanotubes in a bunch and neglect the intramolecular interactions (effectively rigid tube approximation), and study various phonon related properties.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Implicit phonon shifts and thermodynamical properties of rigid carbon nanotube bunches

2012

Self Cite

View full text Add to dashboard Cite

We calculate phonon shifts of external modes of a bunch of carbon nanotubes. A simple model based on atom-atom potential has been used to calculate the implicit anharmonicity in the phonons of carbon nanotube bundles having rigid tubes, with the assumption that under hydrostatic pressure only the intertube distance in the bunch varies. Such a model is important as long carbon nanotube ropes will be an extension of a fixed length ropes as is done here. Various bulk and thermodynamic properties like thermal expansion, bulk modulus and the Gruneisen constants and external phonon shifts which naturally enter into the calculation are also described and compared with the available data. The specific heat capacity has also been calculated.

show abstract

Section: Discussionsupporting

confidence: 54%

Section: Theoretical Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Implicit phonon shifts and thermodynamical properties of rigid carbon nanotube bunches

2012

Self Cite

View full text Add to dashboard Cite

show abstract

“…Despite the promise of utilizing the extraordinary electrical, optical, and mechanical properties of CNTs at very small concentrations (0.1 wt%) in polymer composites, [8][9][10][11][12][13][14][15][16][17] limited progress has been made towards realizing the full potential of CNTs. Possible explanations are, but not limited to: a) the natural tendency for CNTs to aggregate during processing of polymer composites because of strong intertubular van der Waals interactions, [18][19][20] b) the chemical covalent functionalization of CNTs to control dispersion leads to disruption of π -conjugation in CNTs and scattering of electrons from each covalent functionalized site, with consequent deterioration in electrical and transport properties, [18][19][20] and c) the non-covalent functionalization approach is characterized by a weak CNT-polymer interface.…”

Section: Introductionmentioning

confidence: 99%

Tunable Nanometer‐Scale Architecture of Organic–Inorganic Hybrid Nanostructured Materials for Structural and Functional Applications

Misra

Jia

Huang

et al. 2011

Macro Chemistry & Physics

View full text Add to dashboard Cite

Direct crystallization of polymer crystals along the long axis of carbon nanotubes (CNTs) to produce a hybrid nanostructured material is expected to retain the properties of CNTs and has the advantage of a strong polymer/CNT interface. Three different polymer systems are selected to elucidate the fundamental principles that govern the processing of organic–inorganic hybrid nanostructured materials with nanometer‐scale architecture. The tunable character of the nanometer‐scale hybrid architecture is investigated as a function of undercooling and polymer concentration. It is observed that while polyethylene and nylon 6,6 crystallize in a periodic manner as disk‐shaped crystals along the long axis of the CNTs, the polypropylene–CNTs result in conventional spherulites. The reasons for these differences are analyzed.

show abstract

“…Generally parameters used in these model potentials are not readily available and need to be fine-tuned for different dopants. Brenner potential (Brenner 1990) has been used to study properties of several carbon based systems like graphite, diamond, fullerenes and carbon nanotubes (Gupta et al 2005;Robertson et al 1994). The interaction between carbon and metal is calculated by Lennard-Jones potential (Guan et al 1996), the interaction between metal-metal is calculated by Gupta potential (Gupta 1981).…”

Section: Model Potentialsmentioning

confidence: 99%

Optimized interaction parameters for metal-doped endohedral fullerene

2017

View full text Add to dashboard Cite

Interaction between various atoms doped inside C 60 can be modeled using interaction potentials and, thus, cohesive energy and other physical constants may be calculated. In case of metal-doped fullerene total energy may be written in terms of three different types of interactions, namely carbon-carbon interaction, metal-metal interaction and carbon-metal interaction. Brenner potential, Gupta potential, and Lennard-Jones potentials have been used to model these interactions respectively. Generally, parameters used in these model potentials are not readily available and need to be fine-tuned for different dopants. In this paper, we have deduced/optimized these interaction parameters for Cu, Ag, Al and Ga doped C 60 comparing with our Density Functional Theory (DFT) results and hence predicting the stability of various metal-doped fullerenes. Total energy calculations reveal that a maximum of nine copper atoms can be doped inside the fullerene cage and form stable complex without distorting the cage significantly. As we add more number of Cu atoms in the fullerene molecule, cage structure breaks down. In the same way, we have done calculations for Ag, Al and Ga atoms doped inside the fullerene molecule and found that the maximum of eight, nine, nine atoms can form stable complexes.

show abstract

Elastic moduli of single-walled carbon nanotubes and their ropes

Cited by 94 publications

References 29 publications

Implicit phonon shifts and thermodynamical properties of rigid carbon nanotube bunches

Implicit phonon shifts and thermodynamical properties of rigid carbon nanotube bunches

Tunable Nanometer‐Scale Architecture of Organic–Inorganic Hybrid Nanostructured Materials for Structural and Functional Applications

Optimized interaction parameters for metal-doped endohedral fullerene

Contact Info

Product

Resources

About