Structural and electronic properties of zigzag carbon nanotubes filled with small fullerenes

Troche, K S; Coluci, V. R.; Rurali, Riccardo; Galvão, Douglas S.

doi:10.1088/0953-8984/19/23/236222

Cited by 15 publications

(5 citation statements)

References 32 publications

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“…We thus investigate the reaction energy of C 60 , C 80 and C 180 molecules encapsulated in BN nanotubes using the universal force field (UFF) [36,37] implemented by Forcite code in Materials Studio [38], respectively. This force field includes van der Waals, bond stretch, bond angle bend, inversion, torsion and rotation terms, and has been used with success in studying the torsional response of C 60 fullerenes encapsulated in boron nitride nanotube and also the dynamical properties of C 60 , C 70 , C 78 fullerenes inside single-walled carbon nanotubes which are quite similar to our system [39][40][41][42]. The cut-off distance is 15.5 Å in this work, and the length of the unit cell is ∼35 Å, which is large enough compared to the diameter of encapsulated fullerene molecules such that the interactions between two adjacent fullerene molecules can be ignored.…”

Section: Model and Simulation Methodsmentioning

confidence: 96%

Preferable orientation of spherical fullerene inside boron nitride nanotubes

Yao

et al. 2013

J. Phys.: Condens. Matter

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We provide a systematic analytical method for preferable orientation calculations of spherical fullerenes in single-walled boron nitride nanotubes. Based on the reaction energy calculations, both the minimum entering radii and the energetically favorable radii for encapsulating C(60), C(80) and C(180) molecules in boron nitride nanotubes have been proposed. The van der Waals energy as a function of the various orientations of the encapsulated fullerene molecule is shown by a potential contour map, from which we find that the low-energy state appears in the symmetry axis orientation of the encapsulated fullerene molecules with a different size. We thus propose a new systematic analytical method for optimal orientation predictions of spherical fullerenes in the confinement condition, which is based on the symmetry axis but not the method proposed in previous literature, such as using pentagons, double-bonds, and hexagons to analyze the preferable orientation of confined C(60). Our results show that the C(60) molecule in boron nitride nanotubes exhibits three lowest energy states corresponding to the five-, two- and three-fold axis orientations in three radii intervals, while only two preferable orientations-the five- and three-fold axis orientations have been observed for encapsulated C(80) and C(180) molecules.

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Section: Model and Simulation Methodsmentioning

confidence: 96%

Preferable orientation of spherical fullerene inside boron nitride nanotubes

Yao

et al. 2013

J. Phys.: Condens. Matter

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“…This force field includes van der Waals, bond stretch, bond angle bend, inversion, torsion and rotation terms. It has been used with success in the study of dynamical properties of carbon based nanostructures [4,5,22,23,24]. Initially, we perform a molecular mechanics energy minimization to optimize the geometry of each isolated nanotube.…”

Section: Methodsmentioning

confidence: 99%

Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation

Garcez

Moreira

Azevedo

et al. 2010

Molecular Simulation

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In the present work we discuss based on extensive fully atomistic molecular dynamics simulations the dynamics of Neon atoms oscillating inside (5,5)singlewalled carbon nanotubes (CNTs) and boron-nitride (BNNT) ones. Our results show that sustained high frequency oscillatory regimes are possible for a large range of temperatures. Our results also show that the general features of the oscillations are quite similar to CNT and BNNT, in contrast with some speculations in previous work literature about the importance of broken symmetry and chirality exhibited by BNNTs.PACS numbers: 68.65. k, 61.46.+w, 68.37.Lp, 71.15. m arXiv:0707.3392v1 [cond-mat.mtrl-sci]

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“…The applications of fullerenes in electronics have been also explored. C 20 and C 36 have been encapsulated in semiconducting CNTs [109], leading to various peapod structures. Highly stable and the most studied fullerene [12] C 60 can be chemically activated upon introduction of heteroatoms, such as Si [110], B and N [111][112][113][114].…”

Section: Metal-doped Carbon Nanocapsulesmentioning

confidence: 99%