Computer Simulations of Carbon Nanostructures under Pressure

TL;DR

This paper uses Monte Carlo simulations to study how various carbon nanostructures respond structurally to hydrostatic pressure, revealing notable modifications that could influence their mechanical and electronic properties.

Contribution

It provides new insights into the structural behavior of diverse carbon nanostructures under pressure using computational simulations.

Findings

Nanostructures undergo notable structural modifications under pressure

Simulations cover fullerenes, onions, nanodiamonds, and nanotubes

Results inform potential property modifications under pressure

Abstract

Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our attention into how carbon nanostructures respond to hydrostatic pressure. We performed Monte Carlo simulations with the Tersoff potential of various free-standing carbon nanostructures. These range from fullerenes, onions and carbon spheres to nanotubes and nanodiamonds. Our simulations show that the nanostructures undergo some notable structural modifications.