{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["8(1)"],"submitter":["Ai LY"],"pubmed_abstract":["A stable T <sub>h</sub> -symmetry Ti<sub>12</sub>C<sub>68</sub> cage was systemically investigated using density functional theory. The structure of Ti<sub>12</sub>C<sub>68</sub> is a hollow cage with twelve TiC<sub>13</sub> subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm<sup>-1</sup>-1423.9 cm<sup>-1</sup>. There are no imaginary frequencies, showing its kinetic stability. Ab initio molecular dynamics simulations demonstrate that the topological structure of cage-like Ti<sub>12</sub>C<sub>68</sub> 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<sub>13</sub> subunit playing an i"],"journal":["Scientific reports"],"pagination":["4167"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC5843587"],"repository":["biostudies-literature"],"pubmed_title":["Ti<sub>12</sub>C<sub>68</sub>: A stable T <sub>h</sub> -symmetry hollow cage."],"pmcid":["PMC5843587"],"pubmed_authors":["Ai LY","Liu Y","Zhao HY","Ma HM","Wang J"],"additional_accession":[]},"is_claimable":false,"name":"Ti<sub>12</sub>C<sub>68</sub>: A stable T <sub>h</sub> -symmetry hollow cage.","description":"A stable T <sub>h</sub> -symmetry Ti<sub>12</sub>C<sub>68</sub> cage was systemically investigated using density functional theory. The structure of Ti<sub>12</sub>C<sub>68</sub> is a hollow cage with twelve TiC<sub>13</sub> subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm<sup>-1</sup>-1423.9 cm<sup>-1</sup>. There are no imaginary frequencies, showing its kinetic stability. Ab initio molecular dynamics simulations demonstrate that the topological structure of cage-like Ti<sub>12</sub>C<sub>68</sub> 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<sub>13</sub> subunit playing an i","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Mar","modification":"2025-04-04T23:17:35.264Z","creation":"2019-03-26T23:12:28Z"},"accession":"S-EPMC5843587","cross_references":{"pubmed":["29520030"],"doi":["10.1038/s41598-018-22381-y"]}}