Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866916111161753600 |
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| author | Florin, Naemi Domaracka, Alicja Rousseau, Patrick Gatchell, Michael Zettergren, Henning |
| author_facet | Florin, Naemi Domaracka, Alicja Rousseau, Patrick Gatchell, Michael Zettergren, Henning |
| contents | We have performed classical molecular dynamics simulations of 3 keV Ar + $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{m}$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_17638 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact Florin, Naemi Domaracka, Alicja Rousseau, Patrick Gatchell, Michael Zettergren, Henning Chemical Physics Atomic and Molecular Clusters We have performed classical molecular dynamics simulations of 3 keV Ar + $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{m}$ 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. |
| title | Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact |
| topic | Chemical Physics Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2401.17638 |