Abstract
Using density functional theory together with dispersion correction, we optimize geometries and calculate encapsulation energies, charge transfer, and electronic structures of a one-dimensional ThCl6 chain encapsulated within single-walled carbon nanotubes. The optimized structures are in agreement with the experimentally observed single chain of ThCl6 confined within nanotubes. Exoergic encapsulation energies indicate that the chain is thermodynamically stable inside the nanotubes. The inclusion of dispersion correction enhanced the encapsulation. The strong nature of encapsulation is further confirmed by the charge transfer between the nanotubes and the chain. The one-dimensional chain structure exhibits a small increase (0.20 eV) in the bandgap compared to that of bulk ThCl4. The metallic (15,0) tube becomes a narrow gap semiconductor upon encapsulation, while the semiconducting nature of the (17,0) tube is still kept despite the reduction in the bandgap
Original language | English |
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Article number | 065117 |
Number of pages | 7 |
Journal | AIP Advances |
Volume | 11 |
Issue number | 6 |
Early online date | 9 Jun 2021 |
DOIs | |
Publication status | E-pub ahead of print - 9 Jun 2021 |
Bibliographical note
All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) licenseASJC Scopus subject areas
- Physics and Astronomy(all)