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Alexander Kaiser, Samuel Zöttl, Dr. Peter Bartl, Dr. Christian Leidlmair, Dr. Andreas Mauracher, Prof. Dr. Michael Probst, Dr. Stephan Denifl, Prof. Dr. Olof Echt and Prof. Dr. Paul Scheier Methane Adsorption on Aggregates of Fullerenes: Site-Selective Storage Capacities and Adsorption Energies ChemSusChem 6

Version of Record online: 6 JUN 2013 | DOI: 10.1002/cssc.201300133

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Snuggling of bucky and methane: What are the preferred adsorption sites of methane on small aggregates of C60? How many methane molecules adsorb in groove sites? How many in dimple sites? We provide answers for aggregates containing up to four C60 molecules. For example, this figure shows that seven CH4 fit into the groove of the dimer, in excellent agreement with experiment. Calculated adsorption energies of 118–281 meV are in the optimal range for high-density storage of natural gas.

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