The structure of Lennard-Jones nanowires encapsulated by carbon nanotubes

TL;DR

This study uses molecular dynamics simulations to explore how Lennard-Jones nanowires' structures vary when encapsulated in carbon nanotubes of different sizes, revealing new structural types and a phase diagram.

Contribution

It introduces new structural classifications of LJ nanowires within CNTs and maps their structural phase diagram based on atom number and interaction strength.

Findings

Small CNTs produce simple multishell NWs.

Larger CNTs lead to diverse NW structures, including hybrid and droplet-pitted forms.

A phase diagram correlates NW structures with atom number and interaction parameters.

Abstract

Molecular dynamics simulations have been used to investigate the structures of Lennard-Jones (LJ) nanowires (NWs) encapsulated by carbon nanotubes (CNTs). We found that, when the radius of CNTs is small, the structures of NWs are quite simple, {\it i.e,} only multishell NWs are formed. For CNTs with larger radius, the structure of NWs becomes much richer. In addition to crystal and multishell NWs, three new kinds of NWs are found, {\it i.e,} a hybrid NW with a crystal core coated by a few shells, a crystal NW with droplet-like pits on the side of NW, and a multishell NW with droplet-like pits on the side of NW. The 'phase' diagram, which describes the structure change with the number of LJ atoms and the interaction between NWs and CNTs, is also obtained.