Simulating fullerene polyhedral formation from planar precursors
Research output: Contribution to journal › Journal article › Research › peer-review
Standard
Simulating fullerene polyhedral formation from planar precursors. / Heuser, Benjamin; Mikkelsen, Kurt V.; Avery, James E.
In: Physical Chemistry Chemical Physics, Vol. 23, No. 11, 21.03.2021, p. 6561-6573.Research output: Contribution to journal › Journal article › Research › peer-review
Harvard
APA
Vancouver
Author
Bibtex
}
RIS
TY - JOUR
T1 - Simulating fullerene polyhedral formation from planar precursors
AU - Heuser, Benjamin
AU - Mikkelsen, Kurt V.
AU - Avery, James E.
PY - 2021/3/21
Y1 - 2021/3/21
N2 - 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.
AB - 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.
U2 - 10.1039/d0cp04901h
DO - 10.1039/d0cp04901h
M3 - Journal article
C2 - 33704274
VL - 23
SP - 6561
EP - 6573
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 11
ER -
ID: 259824249