Stability of C20 fullerene chains

Abstract

The stability of (C20)N metastable chains, where C20 fullerenes are joined by tight covalent bonds, is analyzed by numerical simulation using a tight-binding potential. Various channels of losing the chain-cluster structure of the (C20)N complexes have been determined including the decay of the C20 clusters, their coalescence, and the separation of one C20 fullerene from a chain. The lifetimes of the (C20)N chains with N = 3–7 for T = 2000–3500 K are directly calculated by the molecular dynamics method. It has been shown that, although the stability of the chains decreases with an increase in N, it remains sufficiently high even for N ≫ 1. An interesting lateral result is the observation of new (C20)N isomers with the combination of various intercluster bonds with the maximum binding energy of fullerenes in the chain.