Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

Pochet, Pascal and Genovese, Luigi and De, Sandip and Goedecker, Stefan and Caliste, Damien and Ghasemi, S. Alireza and Bao, Kuo and Deutsch, Thierry. (2011) Low-energy boron fullerenes: Role of disorder and potential synthesis pathways. PHYSICAL REVIEW B, 83 (8). 081403.

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We show by means of first-principles calculations that in boron nanostructures a large variety of two-dimensional structures can be obtained, all with similar energetic properties. Some of these new structures are more stable than both the B-80 fullerenes initially proposed by Szwacki et al. [Phys. Rev. Lett. 98, 166804 (2007)] and boron nanotubes. At variance from other systems like carbon, disordered configurations are energetically comparable with ordered ones. Cage-like structures that are not ordered are thus comparable in energy to the more ordered original B-80 fullerene. A comparison with other more disordered structures like bulk-like boron clusters is also presented. We found that in the presence of other seed structures (like Sc-3 or Sc3N), some endohedral cage-like structures are energetically preferred over bulk-like clusters. This result opens a new pathway for the synthesis of the B-80 fullerene as an endohedral fullerene as was done in the case of the C-80 fullerene.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:De, Sandip and Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 08:13
Deposited On:22 Apr 2020 08:13

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