Ab initiostudy of relative motion of walls in carbon nanotubes

Abstract

We study the interwall interaction and relative motion of walls in carbon nanotubes using density functional theory. The interwall interaction energy surface as a function of relative rotation and sliding of walls is calculated for the ͑5,5͒@͑10,10͒ nanotube. The barriers to relative rotation and sliding are estimated ab initio for the chiral walls of the ͑8,2͒@͑16,4͒ nanotube. These results are used to extract information on experimentally measurable quantities, such as threshold forces, diffusion coefficients, and mobilities of walls. Possible applications of these nanotubes in mechanical nanodevices are discussed. Two distinct regimes of the wall movement exist: athermal, forced movement ͑accelerating mode͒ and movement controlled by thermal diffusion ͑Fokker-Planck mode͒. We calculate the limits of these regimes from first principles.

High Performance Damping with Carbon Nanotube-Polymer Composites

“…As shown in the figure, the interfacial shear strength is independent of the nanotube length. The average shear strength is 30.3 3.2 ± MPa, which matches well with the 26.3 MPa value obtained by Bichoutskaia [2005] for double-walled nanotubes using an ab initio method. Similarly, the interfacial shear strength between a nanotube and epoxy is about 11.2 0.7 ± MPa, as shown in Figure 14.…”

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

“…59,60,66 It is shown that the calculated potential surfaces of interlayer interaction energy for h-BN layers aligned in the same and opposite directions can be fitted by simple expressions containing only the first components of Fourier expansions determined by symmetry of the layers. Analogous approximations have been suggested previously for graphene bilayer 60,61,66,88 and doublewalled carbon nanotubes 81,[89][90][91][92][93] based both on DFT calculations and semi-empirical potentials. Thus it can be expected that for other layered materials the potential surface of interlayer interaction energy can be also reproduced closely by the first Fourier components determined by symmetry.…”

“…We should note that the possibility to accurately approximate potential energy surfaces by expressions containing only the first Fourier harmonics has been previously demonstrated for interaction between graphene layers 60,61,66,88 and between carbon nanotube walls, both for infinite commensurate walls 81,[89][90][91][92] and in the case where corrugations of the potential surface are determined by the contribution of edges 93 or defects. 81 Thus we can expect that analogous expressions can describe potential energy surfaces for other layered materials with the van der Waals interaction between layers or for translational motion of large molecules physically adsorbed on crystal surfaces.…”

Riemann Surfaces of Carbon as Graphene Nanosolenoids

“…It imposes in its vicinity AA-stacking, whose energy is only ~7 meV/Å 2 higher than of AB-stacking [13][14][15] . To be concrete, and in accord with typically observed graphene crystallites 16 , we chose exterior shape as hexagon bounded by all-armchair or all-zigzag edges, AGSD or ZGSD.…”