Endohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals : A theoretical study

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Endohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals_A theoretical study.pdf (2.41 MB)

Date

2019

Authors

Editor

Advisor

Volume

21

Issue

16

Journal

Physical chemistry, chemical physics : PCCP

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Publisher

Cambridge : RSC Publ.

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Link to publishers' Version

https://doi.org/10.1039/c9cp00634f

Abstract

The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster. © the Owner Societies.

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Keywords

Refractory metal compounds, Cluster order, Clusterfullerenes, Endohedral clusters, Intermolecular interactions, Metal nitrides, Metallofullerenes, Multiple orientations, Theoretical study, Crystals

Keywords GND

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Publication Type

Article

Version

publishedVersion

URI

https://oa.tib.eu/renate/handle/123456789/6603
 https://doi.org/10.34657/5650

Collections

Physik

License

CC BY 3.0 Unported
https://creativecommons.org/licenses/by/3.0/