Energetic and electronic properties of BN nanotube bundle under pressure

Abstract

Ab initio calculations were performed to study the structural transformation on boron nitride nanotubes bundles under pressure. The (16, 0) zigzag tube circular cross section was observed to suffer an oval deformation. The onset of this transformation was determined as 1 GPa, by observing discontinuous changes in the percent relative volume, and a center to center tube distance. The cohesive energy at the critical point was obtained. The band structure indicates the electronic properties to be preserved through the transition.

High pressure–high temperature synthesis of diamond from single-wall pristine and iodine doped carbon nanotube bundles

“…Another interesting path is the development of such HP-HT approach in other types of nanotubes as BN single wall nanotubes. In fact, it has been shown from calculations that the tube collapse and sp 3 bonding can be also induced by pressure application (56).…”

Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches

“…2) and a wide range of uniform diameters (0.5-2 nm). [15][16][17][18][19][20][21][22][23][24][25][26][27][28] For modeling on BN NTs, both finite cage-like clusters (either with fullerene-like ends or H-capped) 17,18,22 and periodic 1D nanotubes 5,16,[19][20][21][23][24][25][26][27][28] were used. A number of methods was applied for their calculations: atomistic formalism of many-body empirical potentials 24 , molecular dynamics 17,22 , semi-empirical methods of tight-binding (TB) 16,18,20 and modified neglect of differential overlap (MNDO) 15 , first principles methods of density functional theory (DFT) realized using formalisms of localized atomic functions (LCAO) 18,22,25,28 and plane waves (PW) 5,19,21,23,26,27 .…”

“…studies parallel with the prediction of the nanotube morphology there were analyzed the electronic structure, 5,16,19,21,[25][26][27][28] elastic and vibration properties, [20][21][22][23][24] as well as thermodynamic conditions for growth of nanotubes from nuclei 15,17 and dislocation formation as a result of strain relief. 22 For example, unlike CNTs, which exhibit random chiralities in MW or ropes of SW nanotubes, a strong selection of chirality (mainly zz-type) was observed in BN NTs.…”

“…22 For example, unlike CNTs, which exhibit random chiralities in MW or ropes of SW nanotubes, a strong selection of chirality (mainly zz-type) was observed in BN NTs. 19,28 Some theoretical studies focus on comparison between properties of BN nanotubes of different sizes and chiralities, as well as h-and c-BN bulk (the latter were also comprehensively studied earlier). [29][30][31][32][33] As to BN NAs (Fig.…”

The effect of temperature on the compressive buckling of boron nitride nanotubes

“…One of the most remarkable features of nanotubes is their enormous potential to be used in nanoscale devices and systems 7 for different operating environments, due to their combination of excellent physical 8, 9, chemical 10, structural 11, 12, mechanical 13–17, electronic 18–20, optical 21, 22, and magnetic 18 properties. The reliability of these nanoscale devices depends critically on the understanding of the response of their components to mechanical loading at various working conditions 7.…”