The effect of cooperative Jahn–Teller interactions on C₆₀⁻anions

Abstract

Abstract. Singly-charged buckminster fullerene anions, C ions in a solid through a co-operative JT effect, they will be subject to an additional interaction. There are a number of different mechanisms that can cause this interaction. However, in the molecular field approximation, all can be modelled phenomenologically in terms of a symmetry-lowering interaction written in terms of a linear combination of electronic operators for the h modes involved in the intramolecular JT effect. We will consider the combined effect of this distortion and the intramolecular JT effect. We will analyse the lowest adiabatic potential energy surface, and calculate the energies of the resultant vibronic states. The results are shown to have a complicated dependence on the particular combination of h modes chosen, and the energies of the resultant vibronic states can not easily be deduced from the form of the potential alone.

Interactions between a water molecule and C60 in the endohedral fullerene H2O@C60

“…However, cooperative JT interactions between neighbouring C 60 ions can result in distortions of individual C 60 molecules being locked in place, resulting in static distortions of the individual molecules. [56][57][58] (This is different to an overall uniaxial distortion, because distortions of individual molecules will not be in the same directions.) The charge transfer in clusters of H 2 O@C 60 molecules is unknown.…”

Combined analysis of ferromagnetic materials using the Heisenberg Green functions and Ising EFT methods

“…7-9 can then be readily used to treat the problem of isolated molecules in a cluster with various strengths of tunnelling at each site or when the molecules in the cluster are weakly absorbed on surfaces with zero tunnelling between the different minima within each individual molecule. A common example is a cluster of negatively charged fullerene anions C 60 − subject to a CJT translating as S 5/2 = (six minima of D 5d symmetry) or S 9/2 = (ten minima of D 3d symmetry) [69][70][71] spin systems with Z ¼6. Once we exactly know T c for any fullerene cluster (from experiments or maybe computationally such as DFT if possible), a precise calculation of J is a trivial task, consisting of solving an equation similar to Eq.…”

Cooperative Jahn–Teller phase transition of icosahedral molecular units

“…Despite this work, little attention has been devoted to the cooperative effect of icosahedral molecules. Dunn [26] and Moujaes and Dunn et al [27] were among the few who examined the CJTE of icosahedral clusters. However, unlike the present work, their main concern was the CJTE due to triply-degenerate orbitals.…”