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Updated: Jul 11, 2026

Preparation and Characterization of C60/Graphene Hybrid Nanostructures
Published on: May 15, 2018
First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C(60)
Jianjun Yang1, John S Tse, Toshiaki Iitaka
1Department of Physics and Engineering Physics, University of Saskatchewan Saskatoon, Saskatchewan S7N 5E2, Canada.
Abstract:
The structural stability and electronic properties of the recently characterized three-dimensional (3D) cuboid-shaped C(60) polymer are studied using periodic ab initio density functional methods. It is shown that the experimentally observed structure is metastable and not fully relaxed from the high pressure state. A second polymorph, which is more stable than the experimental structure, is identified from the calculations. This new structure differs from the observed structure in the number of fourfold-coordinated atoms per C(60) molecule. Both structures are found to be metallic with bulk moduli only about one-third that of diamond. The cuboidal C(60) is not the long sought after superhard 3D carbon polymer; however, the two polymorphs studied here reveal unusual electronic band structures that might suggest interesting electronic properties.
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