Simulating fullerene polyhedral formation from planar precursors
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › fagfællebedømt
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.
Originalsprog | Engelsk |
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Tidsskrift | Physical Chemistry Chemical Physics |
Vol/bind | 23 |
Udgave nummer | 11 |
Sider (fra-til) | 6561-6573 |
Antal sider | 13 |
ISSN | 1463-9076 |
DOI | |
Status | Udgivet - 21 mar. 2021 |
ID: 259824249