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

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

2006-11-18

arxiv.org/abs/cond-mat/0611491v1

Fiz. Tverd. Tela 48 (2006) 2104 [Phys. Solid State 48 (2006) 2226]

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

21 pages, 8 figures

Scientific paper

10.1134/S1063783406110345

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.

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