Multiple intra-tube junctions in the inner tube of peapod-derived double walled carbon nanotubes: theoretical study and experimental evidence

Abstract

The coalescence process of fullerenes in the hollow core of single walled carbon nanotubes is systematically explored by the kinetic Monte Carlo method. Two elongation (or growth) modes via the coalescence (i) between an inner tube and fullerenes and (ii) between neighboring inner tubes are identified. It is found that the coalescence of two inner tubes mostly creates a very stable intra-tube junction which is composed of multiple pentagon-heptagon pairs. As a consequence, the study predicts that the inner tube of peapod derived double walled carbon nanotubes (DWNTs) must contain many intra-tube junctions. Careful high resolution transmission electron microscopy observation on peapodgrown DWNT sample provides experimental evidence of the presence of the junctions.

Isomerization of sp2‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

“…(e) Intratube junction formed by a series 5|7s in a straight CNT wall . (Reprinted with permission from Ref . Copyright 2011 Royal Society of Chemistry) and a grain boundary of graphene (f) composed of head‐to‐tail arranged 5|7 pairs.…”

“…In graphene, as evidenced by high‐resolution scanning electron microscopy (HRSEM) images, two graphene domains with different crystallinic orientations are separated by a linear chain of 5|7s with the head‐to‐tail organization. So, the 5|7s also serve as the building blocks of the grain boundaries (GBs) in both graphene and CNTs . Similar TDs like dislocations and GBs composed of 5|7s, have also been explored in other graphene‐like 2D materials, such as hexagonal boron nitride (h‐BN), MoS 2 , phosphorene, and 2D perovskites .…”

Grain Boundary Structures and Electronic Properties of Hexagonal Boron Nitride on Cu(111)

“…In general, different GBs can be characterized by the tilt angle (λ) of adjacent grains (i.e., relative lattice misorientation of adjacent grains), where a high λ value usually corresponds to a high dislocation density. 39 To The GB structures in h-BN were tentatively defined by the STM image and coincidence site lattice (CSL) theory. 40 Following the CSL theory, the bisector 5|7 GB can be obtained by rotating two grains by 32.2°, which matches well with the experimental tilt angle (~32°) (determined from FFT analysis, inset in Figure 3b).…”

Atomistic simulation of the growth of defect-free carbon nanotubes

“…Because there is no information about the chiral structure of the SWCNT involved in the BH process and a low energy structure has a high probability of reaching that which should occur naturally, such a defect healing step is not expected to artificially bias the chirality distribution of the simulated SWCNTs, as evidenced in previous studies. 56,57,61 …”