Stable structures of exohedrally decorated C60-fullerenes

De, Deb Sankar and Flores-Livas, Jose A. and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Stable structures of exohedrally decorated C60-fullerenes. Carbon, 129. pp. 847-853.

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Official URL: https://edoc.unibas.ch/68231/

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A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Exohedrally metal decorated carbon fullerene structures were proposed as a promising material in this context. We present a fully ab-initio, unbiased structure search of the configurational space of decorated C60 fullerenes and find that many of the hitherto postulated ground state structures are not ground states. We determine the energetically lowest configurations for decorations with a varying number of decorating atoms () for alkali metals, alkaline-earth metals as well as some other important elements and find that the dense uniform distribution of the decorating atoms over the surface of the C60, desired for hydrogen storage, can be obtained only for a few elements. An understanding of the behavior of the decorating atoms can be obtained by analyzing their bonding characteristics via the electron localization function.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:19 Jun 2019 10:57
Deposited On:30 Apr 2019 13:10

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