Boron aggregation in the ground states of boron-carbon fullerenes

Mohr, Stephan and Pochet, Pascal and Amsler, Maximilian and Schaefer, Bastian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Boron aggregation in the ground states of boron-carbon fullerenes. Physical Review B, 89 (4). 041404.

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Official URL: https://edoc.unibas.ch/73849/

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We present unexpected structural motifs for boron-carbon nanocages of the stoichiometries B12C48 and B12C50, based on first-principles calculations. These configurations are distinct from those proposed so far because the boron atoms are not isolated and distributed over the entire surface of the cages, but rather aggregate at one location to form a patch. Our putative ground state of B12C48 is 1.8 eV lower in energy than the previously proposed ground state and violates all the suggested empirical rules for constructing low-energy fullerenes. The B12C50 configuration is energetically even more favorable than B12C48, showing that structures derived from the C-60 buckminsterfullerene are not necessarily magic sizes for heterofullerenes.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors: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:16 Apr 2020 10:15
Deposited On:16 Apr 2020 10:15

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