materialscloud:2020.0024/v1

Stable structures of exohedrally decorated C60-fullerenes

Deb Sankar De1*, José A. Flores-Livas1, Santanu Saha1, Luigi Genovese2, Stefan Goedecker1

1 Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland

2 Université Grenoble Alpes, CEA, INAC-MEM, L_Sim, F-38000, Grenoble, France

* Corresponding authors emails: debsankar.de@unibas.ch
DOI10.24435/materialscloud:2020.0024/v1 [version v1]

Publication date: Feb 02, 2020

How to cite this record

Deb Sankar De, José A. Flores-Livas, Santanu Saha, Luigi Genovese, Stefan Goedecker, Stable structures of exohedrally decorated C60-fullerenes, Materials Cloud Archive 2020.0024/v1 (2020), doi: 10.24435/materialscloud:2020.0024/v1.

Description

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 (2 ≤ n ≤ 32) 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.

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Files

File name Size Description
README.txt
MD5md5:a53f0674643b6d41dba530616700980d
1.5 KiB Contains descriptions for the folders.
DECORATED_C60.tar.gz
MD5md5:dfe6cccda43904255c25aa4a92b21576
230.4 KiB Computational data to support an extensive study of Exohedrally metal decorated carbon fullerene structures. We determine the energetically lowest configurations for decorations with a varying number of decorating atoms (2 to 32) 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.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

Keywords

elements Exohedral C60 MARVEL/DD1 SNSF

Version history:

2020.0024/v1 (version v1) [This version] Feb 02, 2020 DOI10.24435/materialscloud:2020.0024/v1