Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact
arxiv(2024)
摘要
We have performed classical molecular dynamics simulations of 3 keV Ar +
(C_24H_12)_n(C_60)_m collisions where
(n,m)=(3,2), (1,4), (9,4) and (2,11). The simulated mass spectra of
covalently bound reaction products reproduce the main features of the
corresponding experimental results reported by Domaracka et al., PCCP, 2018,
20, 15052. The present results support their conclusion that molecular growth
is mainly driven by knockout where individual atoms are promptly removed in
Rutherford type scattering processes. The so formed highly reactive fragments
may then bind with neighboring molecules in the clusters producing a rich
variety of growth products extending up to sizes containing several hundreds of
atoms, and here we show examples of such structures. In addition, knocked out
atoms may be absorbed such that e.g. hydrogenated coronene and fullerene
molecules are formed.
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