Structure and Stability of Two-Dimensional Complexes of C_20 Fullerenes

TL;DR

This study investigates the structure, stability, and dynamic behavior of two-dimensional C_20 fullerene complexes, revealing various isomers, their lifetimes at high temperatures, and the energetic barriers to their decay or coalescence.

Contribution

It provides the first direct molecular dynamics calculations of the lifetimes and activation energies of C_20 fullerene complexes at high temperatures.

Findings

Multiple isomers with different intercluster bonds identified

Complexes lose structure via coalescence or decay at high temperatures

Activation energies for decay processes exceed 2 eV

Abstract

Two-dimensional complexes of C_20 fullerenes connected to each other by covalent bonds have been studied. Several isomers with different types of intercluster bonds have been revealed. The lifetimes of the (C_20)_MxM systems with M = 2 and 3 have been directly calculated at T = 1800 - 3300 K making use of molecular dynamics. It has been shown that these complexes lose their periodic cluster structure due to either coalescence of two fullerenes C_20 or decay of C_20 fullerenes. The activation energies of these processes exceed 2 eV.