Investigation of Gd3N@C2n (40 < n < 44) family by Raman and inelastic electron tunneling spectroscopy

TL;DR

This study investigates the structure and vibrational properties of Gd3N@C80 and related fullerenes using Raman, IETS, DFT, and force field calculations, revealing bonding interactions, symmetry reduction, and Kondo effects.

Contribution

It provides new vibrational spectra and insights into the bonding and symmetry of Gd3N@C80 family fullerenes through combined experimental and theoretical methods.

Findings

Bond formation reduces icosahedral symmetry.

Vibrational modes indicate interaction between cage and encapsulated species.

Kondo effect observed in conductance measurements.

Abstract

The structure and vibrational spectrum of Gd3N@C80 is studied through Raman and inelastic electron tunneling spectroscopy (IETS) as well as density functional theory (DFT) and universal force field (UFF) calculations. Hindered rotations, shown by both theory and experiment, indicate the formation of a Gd3N-C80 bond which reduces the ideal icosahedral symmetry of the C80 cage. The vibrational modes involving the movement of the encapsulated species are a fingerprint of the interaction between the fullerene cage and the core complex. We present Raman data for the Gd3N@C2n (40 < n < 44) family as well as Y3N@C80, Lu3N@C80, and Y3N@C88 for comparison. Conductance measurements have been performed on Gd3N@C80 and reveal a Kondo effect similar to that observed in C60.