Abstract
Dimer, trimer, and chain structures consisting of covalently joined barrel-shaped C60 monomers (barrelenes) with different types of bonds are modeled. The computed distances between the centers of the molecules within a barrelene chain (0.70–0.74 nm) and between the symmetry axes of the chains (0.63–0.77 nm) are comparable to the analogous distances on the surface of fullerites synthesized by Davydov’s group [V. A. Davydov, L. S. Koshevarova, A. V. Rakhmanina et al., JETP Lett. 63, 818 (1996)] and subjected to high pressures (∼10 GPa) and heating (∼700 K). The formation of special two-dimensional structures (triangles, squares, chains with a kink, stars), which are observed experimentally, is explained on the basis of the model, and 3D polymer structures consisting of C60 barrelenes with density close to that of samples obtained earlier are constructed.
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Pis’ma Zh. Éksp. Teor. Fiz. 67, No. 9, 678–683 (10 May 1998)