Annealing Strategies in the Simulation of Fullerene Formation

TL;DR

This paper explores how different annealing strategies affect the formation of fullerene-like structures from hot carbon gas using molecular dynamics simulations, highlighting the importance of annealing in optimizing fullerene yield.

Contribution

It introduces an analysis of annealing strategies' impact on fullerene formation, revealing their critical role in determining yield and structural characteristics.

Findings

Fullerene yield varies significantly with annealing strategy.

A correlation exists between polygon formation and atoms surrounded by three atoms.

The annealing process influences the distribution of coordination and polygon numbers.

Abstract

We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield, which is characterized by the distribution of coordination numbers and polygon numbers. It will be shown that the fullerene yield strongly depends on the annealing strategy. Furthermore, we observe a close relation between polygon formation and the number of atoms surrounded by three atoms.