biostudies-literatureUnknown8(1)Ai LYA stable T _h -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 iScientific reports4167https://www.ebi.ac.uk/biostudies/studies/S-EPMC5843587biostudies-literatureTi₁₂C₆₈: A stable T _h -symmetry hollow cage.PMC5843587Ai LYLiu YZhao HYMa HMWang JfalseTi₁₂C₆₈: A stable T _h -symmetry hollow cage.A stable T _h -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 i2018-01-01T00:00:00Z2018 Mar2025-04-04T23:17:35.264Z2019-03-26T23:12:28ZS-EPMC58435872952003010.1038/s41598-018-22381-y