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

Buckminsterfullerene C-60 has received extensive research interest 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 C-60-fullerene surface makes it a fascinating molecule. However, to date, there is uncertainty about the binding location of such decorations on the C-60 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 infrared spectroscopy with the help of quantum chemical calculations and molecular dynamics simulations. We identify the most probable binding position of a vanadium cation on C-60 above a pentagon center in an eta(5)-fashion, demonstrate a high thermal stability for this complex, and explore the bonding nature between C-60 and the vanadium cation, revealing that large orbital and electrostatic interactions lie at the origin of the stability of the eta(5)-C60V+ complex.

Automated summary

This study reports the gas-phase synthesis and in situ characterization of the C60V+ complex, and identifies the most probable binding position of a vanadium cation on C-60. The complex demonstrates high thermal stability, which is attributed to large orbital and electrostatic interactions.