Production of zigzag-type BN nanotubes and BN cones by thermal annealing

Terauchi, Masami; Tanaka, Michiyoshi; Suzuki, Kyohei; Ogino, Akihiro; Kimura, Kazuhiro

doi:10.1016/s0009-2614(00)00637-0

Cited by 118 publications

(46 citation statements)

References 14 publications

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“…29,31 It was also reported that synthesis of the zigzag-type SWBNT is more favorable to that of the armchair type. 32,33 Recent studies have indicated that SWBNTs can be a highly efficient medium for hydrogen storage. [19][20][21][22] It is suggested that the binding energy of hydrogen molecule on SWBNT may increase as much as 40% compared with that on SWNT due to the heteropolar bonding.…”

Section: Absorption Of H 2 Molecule On Bare and Ti Covered (80) Smentioning

confidence: 99%

Hydrogen storage capacity of Ti-doped boron-nitride andB∕Be-substituted carbon nanotubes

2007

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We investigate the hydrogen absorption capacity of two tubular structures, namely, B / Be-substituted singlewall carbon nanotube ͑SWNT͒ and Ti covered single-wall boron nitride nanotube ͑SWBNT͒ using firstprinciples plane wave method. The interaction of H 2 molecules with the outer surface of bare SWBNT, which is normally very weak, can be significantly enhanced upon functionalization by Ti atoms. Each Ti atom adsorbed on SWBNT can bind up to four H 2 molecules with an average binding energy suitable for room temperature storage. While the substitution process of Be atom on SWNT is endothermic, the substituted Be strengthens the interaction between tube surface and H 2 to hold one H 2 molecule.

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Section: Absorption Of H 2 Molecule On Bare and Ti Covered (80) Smentioning

confidence: 99%

Hydrogen storage capacity of Ti-doped boron-nitride andB∕Be-substituted carbon nanotubes

2007

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“…17,18 In addition it was reported that synthesis of zigzag-type BNNTs is more favorable to that of the armchair type. 8,19 Consequently, in this study we choose the ͑10,0͒ zigzag single walled consisting of 60 boron and 60 nitrogen atoms with a diameter of 0.81 nm. Since the SWBNNT has a very high aspect ratio, 17,18 hydrogen would interact mostly with boron and nitrogen atoms in the wall of the nanotube.…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

Han

Kang

Lee

et al. 2005

The Journal of Chemical Physics

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Collision and adsorption of hydrogen with high incident kinetic energies on a single-walled boron nitride ͑BN͒ nanotube have been investigated. Molecular-dynamics ͑MD͒ simulations indicate that at incident energies below 14 eV hydrogen bounces off the BN nanotube wall. On the other hand, at incident energies between 14 and 22 eV each hydrogen molecule is dissociated at the exterior wall to form two hydrogen atoms, but only one of them goes through the wall. However, at the incident energies between 23 and 26 eV all of the hydrogen atoms dissociated at the exterior wall are found to be capable of going inside the nanotube and then to recombine to form hydrogen molecules inside the nanotube. Consequently, it is determined that hydrogen should have the incident energy Ͼ22 eV to go inside the nanotube. On the other hand, we find that the collisions using the incident energies Ͼ26 eV could result in damaging the nanotube structures. In addition our MD simulations find that hydrogen atoms dissociated at the wall cannot bind to either boron or nitrogen atoms in the interior wall of the nanotube.

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“…Substitution of carbon with boron and nitrogen have been carried out, producing boron-, nitrogen-, and boron-nitrogen-doped carbon nanotubes [41][42][43][44][45][46][47][48][49] and totally substituted boron nitride nanotubes (BN-NTs). 46,47,[50][51][52][53][54][55][56][57][58][59][60][61][62] The structure of these new boronnitrogen-containing fullerenes and nanotubes have been studied and compared with that of carbon nanotubes. [63][64][65][66][67][68][69][70][71][72][73][74][75][76] In particular, it has been noted that BN-NTs have an almost constant band gap of 5.5 eV with respect to the geometric configuration of the tube whereas the band gap of carbon nanotubes show a strong geometry dependence.…”

Section: Introductionmentioning

confidence: 99%

Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

et al. 2001

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In the present work, we have calculated the static and frequency-dependent polarizability tensors for a series of single-walled boron nitride nanotubes and compared them with corresponding results for carbon nanotubes. The calculations have been performed by employing a dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula. In comparison, we have carried out ab intio calculations at the SCF level of the static polarizability of the smaller nanotubes with the STO-3G basis set. For the frequencydependent polarizability of C 60 , we found excellent agreement among the most accurate SCF calculations in the literature, the interaction model, and experimental results. In particular, the frequency dependence is modeled accurately indicating that the interaction model is a useful tool for studying the frequency dependence of materials. For the nanotubes, we observe the same trends in the interaction model and in the SCF STO-3G results when the number of atoms is increased. However, the values obtained with the interaction model are about 100% larger than the corresponding SCF STO-3G results, due to the small size of the STO-3G basis set. We also find that the boron nitride nanotubes have smaller magnitudes of the polarizability tensor components than the corresponding components for the carbon nanotubes with the same geometry and number of atoms. Furthermore, we find that the geometry of the tube has a large influence on the anisotropy of the polarizability components, whereas the mean polarizability remains almost unaffected when the geometrical configuration is modified. Finally, we observe a relatively small frequency dependence of the polarizability tensor of BN nanotubes.

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Production of zigzag-type BN nanotubes and BN cones by thermal annealing

Cited by 118 publications

References 14 publications

Hydrogen storage capacity of Ti-doped boron-nitride andB∕Be-substituted carbon nanotubes

Hydrogen storage capacity of Ti-doped boron-nitride andB∕Be-substituted carbon nanotubes

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

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