Abstract
A chiral molecule with octahedral symmetry, Re6C32, has been identified using first-principles calculations. It is a hollow cage with the shape of Catalan pentagonal icositetrahedron. The calculated vibrational frequencies are in the range of 83.0-1341.2 cm-1, which indicate the stability of the Re6C32 molecule. Molecular dynamics simulations show that the topological structure of the Re6C32 molecule is well maintained up to 1500 K. The electronic structural analysis shows that there are significant p-d orbital hybridizations near the Fermi level. Moreover, the Re6C32 molecule is magnetic with spin magnetic moment of 12 μB. This magnetic carbon-based hollow Re6C32 cage may become a candidate for single-molecule devices.
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