Behavior of Bucky Ball under extreme Internal and External Pressures

TL;DR

This study investigates the behavior of C60 molecules under extreme pressures, calculating stability limits, mechanical properties, and observing abrupt structural changes at critical pressures using Tersoff potential.

Contribution

It provides new insights into the stability thresholds and mechanical responses of C60 under extreme internal and external pressures, including critical pressure points and sudden structural transitions.

Findings

C60 withstands up to 58.23% compression and 174.89% dilation in volume.

Critical external pressure causes a sudden increase in carbon atom coordination.

Calculated properties at zero pressure align with previous studies.

Abstract

We study the behavior of the C60 molecule under very high internal and external pressure using Tersoff potential. As a result, we calculate the critical internal and external pressures leading to its instability. We also calculate stretching force constant, breathing mode frequency and bulk modulus of this molecule. The data estimated here at zero pressure agrees closely to that obtained in earlier calculations. If subjected to extreme pressures the molecule can withstand upto 58.23% of compression and 174.89% of dilation in terms of its volume. We also observe that above some critical external pressure the coordination number of the carbon atoms of C60 molecule suddenly increases resulting in an abrupt change in the bulk modulus of the molecule.