Illustration depicting orbital interaction and electrostatic interaction
Illustration depicting orbital interaction and electrostatic interaction

Publication: Identification of binding site metal-decorated C60 fullerenes

Research news item

Researchers of HFML-FELIX, Xi'an Jiaotong University and the University of Leuven, investigated the binding position of a single V+ on the buckyball surface by combining Ar tagging infrared spectroscopy, quantum chemical calculations, and molecular dynamics simulations. What they found could be of critical importance for the rational design of fullerene-based functional materials.

Buckminsterfullerene C60 has received extensive research interest since its discovery in 1985 and the awarding of the Nobel Prize in 1996. This carbon allotrope is not only exceptionally stable. It has also been shown to be broadly chemically tunable by decoration onto or substitution of the C60-fullerene surface. 

Examples of interesting phenomena related to decorated fullerenes are the superconductivity of alkali metal-doped fullerene films, the hydrogen storage capability of alkali and alkaline earth metal-doped fullerenes, and photovoltaic applications of transition metal-doped fullerenes. Each of these phenomena is, to some extent, linked to charge transport in hybrid fullerene−metal junctions.

Illustration depicting orbital interaction and electrostatic interaction

However, to date, there is uncertainty about the binding nature and site of such decorations on the C60 surface, even for a single adsorbed metal atom. Researchers from HFML-FELIX, KU Leuven (Belgium) and Xi′an Jiaotong University, (China) report the gas-phase synthesis of the C60V+ complex and its in situ characterization by mass spectrometry and infrared spectroscopy using the FELICE infrared free-electron laser. Aided by quantum chemical calculations and molecular dynamics simulations, they identify the most probable binding position of a vanadium cation on C60, demonstrate high thermal stability for this complex, and explore the bonding nature between C60 and the vanadium cation.

Publication

Xu, J.; Bakker, J.M.; Lushchikova, O.V.; Lievens, P.; Janssens, E.; Hou, G.-L.; Pentagon, Hexagon, or Bridge? Identifying the Location of a Single Vanadium Cation on Buckminsterfullerene Surface

J. Am. Chem. Soc. 145, 22243 (2023) 

doi: 10.1021/jacs.3c08451

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High Field Magnet Laboratory
About person
Dr J.M. Bakker (Joost)