Formation of a "Cluster Molecule" (C20)2 and its thermal stability

Abstract

The possible formation of a "cluster molecule" (C20)2 from two single C20 fullerenes is studied by the tight-binding method. Several (C20)2 isomers in which C20 fullerenes are bound by strong covalent forces and retain their identity are found; actually, these C20 fullerenes play the role of "atoms" in the "cluster molecule". The so-called open-[2+2] isomer has a minimum energy. Its formation path and thermal stability at T = 2000 - 4000 K are analyzed in detail. This isomer loses its molecular structure due to either the decay of one of C20 fullerenes or the coalescence of two C20 fullerenes into a C40 cluster. The energy barriers for the metastable open-[2+2] configuration are calculated to be U = 2 - 5 eV.