Abstract:
: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 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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Ai LY,Zhao HY,Ma HM,Wang J,Liu Ydoi
10.1038/s41598-018-22381-ysubject
Has Abstractpub_date
2018-03-08 00:00:00pages
4167issue
1issn
2045-2322pii
10.1038/s41598-018-22381-yjournal_volume
8pub_type
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