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Pentagon, Hexagon, or Bridge? Identifying the Location of a Single Vanadium Cation on Buckminsterfullerene Surface
- Source :
- J. Am. Chem. Soc. 2023, 145, 22243-22251
- Publication Year :
- 2023
-
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.<br />Comment: 29 pages (11 pages for main text and 17 pages for the supporting information)
- Subjects :
- Physics - Chemical Physics
Physics - Atomic and Molecular Clusters
Subjects
Details
- Database :
- arXiv
- Journal :
- J. Am. Chem. Soc. 2023, 145, 22243-22251
- Publication Type :
- Report
- Accession number :
- edsarx.2309.05890
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1021/jacs.3c08451