# Anharmonicity of vibrational modes in fullerenes

## TL;DR

This study computationally investigates how vibrational mode frequencies in fullerenes decrease with temperature, revealing that anharmonicity is largely independent of fullerene size, and compares results with experimental data.

## Contribution

It applies the moments method with a Tersoff-style potential to analyze anharmonic vibrational modes in fullerenes, providing new insights into temperature effects and size independence.

## Key findings

- Vibrational frequencies decrease systematically with temperature.
- Fullerene size has little effect on anharmonicity.
- Results align with available experimental data.

## Abstract

We report a computational study of the anharmonicity of the vibrational modes of various individual fullerenes using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)] with a Tersoff-style potential for carbon. We find that the frequencies of all vibrational modes drop systematically with temperature and the sizes of the individual fullerenes do not affect strongly the anharmonicity of the modes. Comparison is made with available experiments.