Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact - Archive ouverte HAL
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2024

Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact

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We have performed classical molecular dynamics simulations of 3 keV Ar + (C 24 H 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., Phys. Chem. Chem. Phys., 2018, 20, 15052-15060. 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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hal-04706670 , version 1 (23-09-2024)

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Naemi Florin, Alicja Domaracka, Patrick Rousseau, Michael Gatchell, Henning Zettergren. Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact. Physical Chemistry Chemical Physics, 2024, 26 (30), pp.20340 - 20347. ⟨10.1039/d4cp01147c⟩. ⟨hal-04706670⟩
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