Simulating fullerene polyhedral formation from planar precursors
Research output: Contribution to journal › Journal article › Research › peer-review
The synthesis path of the C-60-Buckyball fullerene from a planar precursor developed by Scott et al. [Science, 2002, 295, 5559] is investigated with density functional theory (DFT) methods. Various theoretically possible closing paths are analysed with respect to structural and energetic properties. The initial geometries were obtained by geometric interpolation of a cardboard-like model comprising rigid rings connected by hinges, which were then fully optimized with a selection of DFT-functionals. Analysis of the fully optimised geometries shows remarkable stability of face planarity, bond lengths and bond angles for all studied geometries, indicating soundness of the "cardboard with hinges"-model for approximating reaction paths for molecules of this type. This raises hope for development of a force field description of fullerene precursor molecules that can aid in discovery and analysis of good precursor candidates for rational synthesis of new fullerenes.
Original language | English |
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Journal | Physical Chemistry Chemical Physics |
Volume | 23 |
Issue number | 11 |
Pages (from-to) | 6561-6573 |
Number of pages | 13 |
ISSN | 1463-9076 |
DOIs | |
Publication status | Published - 21 Mar 2021 |
ID: 259824249