Structures and stabilities of mixed clusters of fullerene and coronene molecules
arxiv(2024)
摘要
We have performed molecular dynamics simulations on the formation of mixed
molecular clusters of buckminsterfullerene and coronene,
(C_24H_12)_n(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.
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