Simulating fullerene polyhedral formation from planar precursors

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Simulating fullerene polyhedral formation from planar precursors. / Heuser, Benjamin; Mikkelsen, Kurt V.; Avery, James E.

I: Physical Chemistry Chemical Physics, Bind 23, Nr. 11, 21.03.2021, s. 6561-6573.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Heuser, B, Mikkelsen, KV & Avery, JE 2021, 'Simulating fullerene polyhedral formation from planar precursors', Physical Chemistry Chemical Physics, bind 23, nr. 11, s. 6561-6573. https://doi.org/10.1039/d0cp04901h

APA

Heuser, B., Mikkelsen, K. V., & Avery, J. E. (2021). Simulating fullerene polyhedral formation from planar precursors. Physical Chemistry Chemical Physics, 23(11), 6561-6573. https://doi.org/10.1039/d0cp04901h

Vancouver

Heuser B, Mikkelsen KV, Avery JE. Simulating fullerene polyhedral formation from planar precursors. Physical Chemistry Chemical Physics. 2021 mar. 21;23(11):6561-6573. https://doi.org/10.1039/d0cp04901h

Author

Heuser, Benjamin ; Mikkelsen, Kurt V. ; Avery, James E. / Simulating fullerene polyhedral formation from planar precursors. I: Physical Chemistry Chemical Physics. 2021 ; Bind 23, Nr. 11. s. 6561-6573.

Bibtex

@article{08da39fa82e44a23846802306b064eed,
title = "Simulating fullerene polyhedral formation from planar precursors",
abstract = "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.",
author = "Benjamin Heuser and Mikkelsen, {Kurt V.} and Avery, {James E.}",
year = "2021",
month = mar,
day = "21",
doi = "10.1039/d0cp04901h",
language = "English",
volume = "23",
pages = "6561--6573",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "11",

}

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