One-dimensional polyhedral chain of ThCl6 encapsulated within single-walled carbon nanotubes

Kugan Kuganathan

    Research output: Contribution to journalArticlepeer-review

    1 Citation (Scopus)
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    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 languageEnglish
    Article number065117
    Number of pages7
    JournalAIP Advances
    Issue number6
    Early online date9 Jun 2021
    Publication statusE-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) license

    ASJC Scopus subject areas

    • Physics and Astronomy(all)


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