Computation of the infrared active modes in single-walled boron nitride nanotube bundles

Fakrach, B.; Rahmani, Abdelali; Chadli, H.; Sbai, K.; Benhamou, M.; Bentaleb, M.; Bantignies, J.-L.; Sauvajol, J-L

doi:10.1088/0953-8984/24/33/335304

Cited by 3 publications

(3 citation statements)

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“…These lengths are close to the experimental observations. , Because the Raman spectra of DBNNTs show the same behavior as a function of the nanotube length whatever their chiralities, only the case of (9,6)@(15,10) reported in Figure will be discussed. As in the case of SBNNTs and bundle of SBNNTs, a large number of additional lines are observed, especially in the BLM range. The intensity of these lines rapidly decreases as the length of the tube increases.…”

Section: Results and Discussionmentioning

confidence: 81%

Raman-Active Modes in Finite and Infinite Double-Walled Boron Nitride Nanotubes

et al. 2015

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International audienceIn this theoretical work, we study the Raman spectra of double-walled boron nitride nanotubes (DBNNTs) as a function of their diameters, chiralities, and lengths. Calculations are performed using the spectral moments method coupled to the bond polarizability model. This original approach allows us to consider not only infinite tubes as usual in most theoretical models but also tubes with finite lengths. We provide benchmark theoretical data to estimate thediameter and length of DBNNTs using Raman measurements

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Section: Results and Discussionmentioning

confidence: 81%

Raman-Active Modes in Finite and Infinite Double-Walled Boron Nitride Nanotubes

et al. 2015

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“…This potential has been successfully used to describe the boron nitride nanotubes and the related systems for study of their dynamical properties. [35,36] - The previous study shows that the encapsulated C 60 molecules exhibit the preferred pentagon, doublebond and hexagon orientations with three radii intervals 𝑅 T < 7.3 Å, 7.3 Å < 𝑅 T < 8.3 Å and 𝑅 T > 8.3 Å, respectively. [31] Thus in the two-molecule model, the 056701-3 preferred orientation of C 60 -1 molecule can be studied by fixing the C 60 -2 molecule on the pentagon, double-bond and hexagon orientations for the corresponding diameter intervals (see Table 2).…”

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confidence: 95%

Preferable Orientations of Interacting C ₆₀ Molecules inside Single Wall Boron Nitride Nanotubes

Yao

Liu

et al. 2016

Chinese Phys. Lett.

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This work focuses on the preferable orientation analysis of the hybrid system where the C60 molecules are encapsulated inside the boron nitride nanotubes by using the two-molecule model. The low-energy state can be acquired in the contour map, which provides the visual information of the systematical van der Waals interaction potential for the C60 molecules adopting different orientations. Our results show that the C60 molecules exhibit the preferred pentagon and hexagon orientations with the tube's diameter smaller and larger than 13.55 Å, respectively. The preferred two-bond orientation obtained in the single-molecule model is absent in this study, indicating that the intermolecular interaction of adjacent C60 molecules plays an important role in the orientational behaviors of this peapod structure.

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“…The standard LJ potential is used and the parameters can be found in ref. 25. It should be noted that the interfacial bonding created between BN layers should belong to the sp 3 -bonding configuration.…”

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confidence: 99%

The unexpected non-monotonic inter-layer bonding dependence of the thermal conductivity of bilayered boron nitride

et al. 2015

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Hexagonal boron nitride (BN) and its bilayer form are very fascinating two-dimensional materials that have attracted tremendous interest recently. Their realistic applications in emerging nanoelectronics usually quest for manipulating the thermal transport properties in a precise manner. Using nonequilibrium molecular dynamics simulations, we herein studied the effect of inter-layer covalent bonding on the thermal conductivity of bilayered BN. We found that the in-plane thermal conductivity of bilayered BN, which can be largely tuned by introducing covalent bonding between the two BN layers, depends not only on the inter-layer bonding density, but also on the detailed topological configuration of the inter-layer bonds. For randomly distributed inter-layer bonding the thermal conductivity of bilayered BN decreases monotonically with inter-layer bonding density, the same behavior already found for bilayered graphene. However, for regularly arranged inter-layer bonding the thermal conductivity of bilayered BN surprisingly possesses a non-monotonic dependence on the inter-layer bonding density. This non-intuitive non-monotonic dependence is further explained by performing spectral energy density analysis, where the peak and valley values of the thermal conductivity are governed by different mechanisms. These results suggest the application of inter-layer covalent bonding in designing nanoscale devices with precisely tunable thermal conductivities.

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Computation of the infrared active modes in single-walled boron nitride nanotube bundles

Cited by 3 publications

References 37 publications

Raman-Active Modes in Finite and Infinite Double-Walled Boron Nitride Nanotubes

Raman-Active Modes in Finite and Infinite Double-Walled Boron Nitride Nanotubes

Preferable Orientations of Interacting C ₆₀ Molecules inside Single Wall Boron Nitride Nanotubes

The unexpected non-monotonic inter-layer bonding dependence of the thermal conductivity of bilayered boron nitride

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Computation of the infrared active modes in single-walled boron nitride nanotube bundles

Cited by 3 publications

References 37 publications

Raman-Active Modes in Finite and Infinite Double-Walled Boron Nitride Nanotubes

Raman-Active Modes in Finite and Infinite Double-Walled Boron Nitride Nanotubes

Preferable Orientations of Interacting C 60 Molecules inside Single Wall Boron Nitride Nanotubes

The unexpected non-monotonic inter-layer bonding dependence of the thermal conductivity of bilayered boron nitride

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Preferable Orientations of Interacting C ₆₀ Molecules inside Single Wall Boron Nitride Nanotubes