Fracture Patterns of Boron Nitride Nanotubes

2013 ◽  
Vol 1526 ◽  
Author(s):  
Eric Perim ◽  
Ricardo Paupitz Santos ◽  
Pedro Alves da Silva Autreto ◽  
Douglas S. Galvao

ABSTRACTDuring the last years carbon-based nanostructures (such as, fullerenes, carbon nanotubes and graphene) have been object of intense investigations. The great interest in these nanostructures can be attributed to their remarkable electrical and mechanical properties. Their inorganic equivalent structures do exist and are based on boron nitride (BN) motifs. BN fullerenes, nanotubes and single layers have been already synthesized. Recently, the fracture patterns of single layer graphene and multi-walled carbon nanotubes under stress have been studied by theoretical and experimental methods. In this work we investigated the fracturing process of defective carbon and boron nitride nanotubes under similar stress conditions. We have carried out fully atomistic molecular reactive molecular dynamics simulations using the ReaxFF force field. The similarities and differences between carbon and boron nitride fracture patterns are addressed.

2021 ◽  
Vol 12 (5) ◽  
pp. 6589-6607

We have investigated the various nanotube (NT)-water complexes as important host-guest complexes via the DFT method using B3LYP/6-31G* and M06/6-31G* levels of theory. These NTs include single-walled and double-walled carbon nanotubes (SWCNT and DWCNT, respectively). In addition, the boron nitride nanotube (BNNT) and tip-functionalized CNTs are also designed. All geometries turn out as minima on their energy surfaces. Calculated structural and thermodynamic parameters, along with atoms in molecules (AIM) and natural bond orbital (NBO) analyses, indicate that water inside the SWCNTs shows a higher interaction with NT where the nature of interactions is partially electrostatic-partially covalent. Therefore, the SWCNTs turn out as the best candidates for carrying and storage the water molecules.


2010 ◽  
Vol 24 (24) ◽  
pp. 4727-4739 ◽  
Author(s):  
Y. YAN ◽  
W. Q. WANG ◽  
L. X. ZHANG

This paper is concerned with the free vibration of the fluid-filled multi-walled carbon nanotubes (MWCNTs) with simply supported ends. Based on Donnell's cylindrical shell model and potential flow theory, the effects of internal fluid and the different radii on the coupling vibration of the MWCNT-fluid system are discussed in detail. The results show that the fluid has only a little influence on the natural resonant frequency (frequency of the innermost tube) and the associated amplitude ratio in MWCNTs, while it plays a significant role in the intertube resonant frequency and the associated amplitude ratio. For the natural resonant frequency, the vibrational mode is almost coaxial, i.e., the MWCNTs vibrate like a single-layer shell, however, for the intertube resonant frequency, the system shows complex noncoaxial vibration, which plays a critical role in electronic and transport properties of carbon nanotubes (CNTs). Simultaneously, the effect of the innermost radius on the frequencies of MWCNTs is also examined and the conclusions accord well with those of another paper.


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