Abstract
A stable Th-symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 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 Ti12C68 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 TiC13 subunit playing an important role in the cluster stability. The molecular frontier orbitals analysis indicates that Ti12C68 cage has a narrow HOMO-LUMO gap with metal-like property. It would be expected to enrich the species of hollow metal carbide clusters.
Highlights
A stable Th-symmetry Ti12C68 cage was systemically investigated using density functional theory
We proposed a stable cage-like Ti12C68 structure and structural properties, and the stability of Ti12C68 cage has been systematically investigated within the density functional theory
It is found to be a cage-like configuration with Th symmetry, which contains twelve TiC13 subunits seamed together
Summary
It is found to be a cage-like configuration with Th symmetry, which contains twelve TiC13 subunits seamed together. Each TiC13 subunit, just as highlighting blue atoms constitute the unit in the left figure of Tab. 1, in which three pentagons share a single titanium atom with one hexagon. Each TiC13 subunit is bound to five neighbouring TiC13 subunits through C-C bonds. Ti12C68 cluster are composed of C68 fullerene and Ti12. The calculated relative averaged atomic binding energies for each isomer, with respect to cage-like Ti12C68 cluster, is listed underneath each isomer. The unit of averaged binding energies is eV
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