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A stable  T   h  -symmetry Ti 12 C 68  cage was systemically investigated using density functional theory. The structure of Ti 12 C 68  is a hollow cage with twelve TiC 13  subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm −1 –1423.9 cm −1 . There are no imaginary frequencies, showing its kinetic stability.  Ab initio  molecular dynamics simulations demonstrate that the topological structure of cage-like Ti 12 C 68  cluster was well maintained when the effective temperature is up to 1139 K. The natural bond orbitals analysis shows that the  d  orbit of Ti atoms form four σ bonds with the neighboring four carbon atoms in each TiC 13  subunit playing an important role in the cluster stability. The molecular frontier orbitals analysis indicates that Ti 12 C 68  cage has a narrow HOMO-LUMO gap with metal-like property. It would be expected to enrich the species of hollow metal carbide clusters.

Ti12C68: A stable T h -symmetry hollow cage