Bucky-Corn: Van der Waals Composite of Carbon Nanotube Coated by Fullerenes

TL;DR

This paper investigates the stability and electronic properties of hybrid structures formed by coating single-wall carbon nanotubes with fullerene layers, demonstrating their potential as stable exohedral carbon composites.

Contribution

It provides a theoretical analysis of the structure, stability, and electronic properties of fullerene-coated carbon nanotube hybrids using molecular dynamics and density functional theory.

Findings

Fullerene shells can stably coat SWCNTs via van der Waals interactions.

The study reveals specific electronic band structures of the hybrids.

Different configurations like C60 and C70 on SWCNTs were analyzed.

Abstract

Can C60 layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only VdW interactions? The paper addresses this question and demonstrates that the fullerene shell layer in such a bucky-corn structure can be stable. Theoretical study of structure, stability and electronic properties of the following bucky-corn hybrids is reported: C60 and C70 molecules on an individual SWCNT, C60 dimers on an individual SWCNT as well C60 molecules on SWNT bundles. The geometry and total energies of the bucky-corns were calculated by the molecular dynamics method while the density functional theory method was used to simulate the electronic band structures.