Simulating fullerene polyhedral formation from planar precursors

Publikation: Bidrag til tidsskriftTidsskriftartikelfagfællebedømt

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.

OriginalsprogEngelsk
TidsskriftPhysical Chemistry Chemical Physics
Vol/bind23
Udgave nummer11
Sider (fra-til)6561-6573
Antal sider13
ISSN1463-9076
DOI
StatusUdgivet - 21 mar. 2021

ID: 259824249