Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface

TL;DR

This paper develops a model for the interatomic interactions at the aluminum-fullerene interface, combining density functional theory and molecular dynamics to study desorption, wettability, and coagulation behaviors.

Contribution

It introduces a new combined theoretical approach to characterize aluminum-fullerene interactions and validates it with experimental data on desorption and wettability.

Findings

Good agreement between theory and experiment on fullerene desorption.

Fullerene wettability by aluminum melt is poor.

Coagulation time is much longer than diffusion relaxation time.

Abstract

We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the $\mathrm{Al}(111)$ slab. The obtained data are applied to estimate the parameters of the Lennard-Jones potential for carbon and aluminum atoms, which is then used in molecular dynamics simulations. The results of the theoretical study of desorption of fullerenes from an aluminum substrate are in good agreement with those of the experiments from the literature. We also investigate the capillary effects in an aluminum melt with submerged fullerenes. The positive interface surface energy indicates the poor wettability of $\mathrm{C}_{60}$ by the melt. The calculated value of the diffusion relaxation time is approximately two orders of magnitude less than the characteristic coagulation time of fullerenes. The activation character of the coagulation process and the capillary nature of the interaction between fullerenes are discussed.