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- W2807059547 abstract "Abstract 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." @default.
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- W2807059547 date "2018-03-08" @default.
- W2807059547 modified "2023-10-14" @default.
- W2807059547 title "Ti12C68: A stable T h -symmetry hollow cage" @default.
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- W2807059547 doi "https://doi.org/10.1038/s41598-018-22381-y" @default.
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