Structures and stabilities of mixed clusters of fullerene and coronene molecules

TL;DR

This study uses molecular dynamics simulations to explore the structures and stability of mixed fullerene and coronene clusters, revealing poor mixing, preference for compactness, and stability trends based on cluster size and composition.

Contribution

It provides new insights into the structural preferences and stability of mixed fullerene-coronene clusters across different sizes and compositions.

Findings

Mixed clusters tend to poorly mix and favor compact structures.

Clusters with one or two coronene stacks are more stable.

Small clusters often separate into pure fullerene and coronene parts.

Abstract

We have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{N-n}$. We report on our findings on the structures and their relative stabilities for cluster sizes $N=5$ and 13 and for all possible combinations of the two species within these sizes, including the pure clusters of each type. Generally, we see that the two species mix rather poorly and that compactly bound clusters are favoured over spatially extended ones. For a given ratio of coronene and fullerene, clusters with one or two coronene stacks tend to be more stable than those with a larger number of stacks. In the case of small clusters, the coronene and fullerene molecules tend to separate into two different cluster parts. For larger clusters, this is often but not always the case.