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arXiv · 2309.05890

Pentagon, Hexagon, or Bridge? Identifying the Location of a Single Vanadium Cation on Buckminsterfullerene Surface

Jianzhi Xu·Joost M. Bakker·Olga V. Lushchikova·Peter Lievens·Ewald Janssens·Gao-Lei Hou
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Abstract

Buckminsterfullerene C60 has received extensive research interest ever since its discovery. In addition to its interesting intrinsic properties of exceptional stability and electron-accepting ability, the broad chemical tunability by decoration or substitution on the C60-fullerene surface makes it a fascinating molecule. However, to date there is uncertainty about the binding location of such decorations on the C60 surface, even for a single adsorbed metal atom. In this work, we report the gas-phase synthesis of the C60V+ complex and its in-situ characterization by mass spectrometry and in-frared spectroscopy with the help of quantum chemical calculations and molecular dynamics simulations. We identify the most probable binding position of a vanadium cation on C60 above a pentagon center in eta5-fashion, demonstrate a high thermal stability for this complex, and explore the bonding nature between C60 and the vanadium cation, reveal-ing that large orbital and electrostatic interactions lie at the origin of the stability of the eta5-C60V+ complex.

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Jianzhi Xu, Joost M. Bakker, Olga V. Lushchikova, Peter Lievens, Ewald Janssens, Gao-Lei Hou. 2023-09-12. Pentagon, Hexagon, or Bridge? Identifying the Location of a Single Vanadium Cation on Buckminsterfullerene Surface. https://doi.org/10.1021/jacs.3c08451

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