Electronic, Magnetic, and Geometric Structure of Metallo-Carbohedrenes

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Science  04 Dec 1992:
Vol. 258, Issue 5088, pp. 1640-1643
DOI: 10.1126/science.258.5088.1640


The energetics and the electronic, magnetic, and geometric structure of the metallocarbohedrene Ti8C12 have been calculated self-consistently in the density functional formulation. The structure of Ti8C12 is a distorted dodecahedron with a binding energy of 6.1 electron volts per atom. The unusual stability is derived from covalent-like bonding between carbon atoms and between titanium and carbon atoms with no appreciable interaction between titanium atoms. The density of states at the Fermi energy is high and is derived from a strong hybridization between titanium 3d and carbon sp electrons. Titanium sites carry a small magnetic moment of 0.35 Bohr magneton per atom and the cluster is only weakly magnetic.