Glass transition in fullerenes: mode-coupling theory predictions

TL;DR

This paper uses mode-coupling theory to predict the glass transition behavior of fullerenes, highlighting the significant role of inter-particle attraction in kinetic arrest distinct from typical glass-formers.

Contribution

It provides the first theoretical predictions of glass transition lines for fullerenes using mode-coupling theory, emphasizing attraction effects.

Findings

Glass transition lines are predicted for C60, C70, and C96.

Attraction significantly influences the glass transition, leading to lower density arrest.

Larger fullerenes would be needed to mimic colloidal glass behaviors with strong attraction.

Abstract

We report idealized mode-coupling theory results for the glass transition of ensembles of model fullerenes interacting via phenomenological two-body potentials. Transition lines are found for C60, C70 and C96 in the temperature-density plane. We argue that the observed glass-transition behavior is indicative of kinetic arrest that is strongly driven by the inter-particle attraction in addition to excluded-volume repulsion. In this respect, these systems differ from most standard glass-forming liquids. They feature arrest that occurs at lower densities and that is stronger than would be expected for repulsion-dominated hard-sphere-like or Lennard-Jones-like systems. The influence of attraction increases with increasing the number of carbon atoms per molecule. However, unrealistically large fullerenes would be needed to yield behavior reminiscent of recently investigated model colloids with strong short-ranged attraction (glass-glass transitions and logarithmic decay of time-correlation functions).