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Issue 33, 2016
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Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

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Abstract

In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules. For this purpose we have chosen Li+, Ti+, V+ and Cu+ as the metal cations, since they represent a good sample of ionic or covalent interactions with the carbon cage. We have found that the interaction between the hydrogen molecules and the metal cation strongly depends on the type of interaction between the metal cation and the fullerene. Furthermore, the hydrogen saturation around the metal is also determined by the nature of the metal.

Graphical abstract: Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

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Article information


Submitted
07 Jan 2016
Accepted
08 Mar 2016
First published
10 Mar 2016

RSC Adv., 2016,6, 27447-27451
Article type
Paper

Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

M. Robledo, S. Díaz-Tendero, F. Martín and M. Alcamí, RSC Adv., 2016, 6, 27447
DOI: 10.1039/C6RA00501B

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