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

Vasilii Dubrovin; Li-Hua Gan; Bernd Büchner; Alexey A. Popov; Stanislav M. Avdoshenko

doi:10.1039/C9CP00634F

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Endohedral metal-nitride cluster ordering in metallofullerene–Ni^II(OEP) complexes and crystals: a theoretical study†

Vasilii Dubrovin,^a Li-Hua Gan,^ab Bernd Büchner,^a Alexey A. Popov

*^a and Stanislav M. Avdoshenko

*^a

Author affiliations

* Corresponding authors

^a IFW Dresden, Helmholtzstraße 20, 01069 Dresden, Germany
E-mail: a.popov@ifw-dresden.de, s.avdoshenko@gmail.com

^b School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China

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.

This article is part of the themed collection: 2019 PCCP HOT Articles

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Article information

DOI: https://doi.org/10.1039/C9CP00634F
Article type: Communication
Submitted: 01 Feb 2019
Accepted: 20 Feb 2019
First published: 20 Feb 2019
This article is Open Access

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Phys. Chem. Chem. Phys., 2019,21, 8197-8200

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Endohedral metal-nitride cluster ordering in metallofullerene–Ni^II(OEP) complexes and crystals: a theoretical study

V. Dubrovin, L. Gan, B. Büchner, A. A. Popov and S. M. Avdoshenko, Phys. Chem. Chem. Phys., 2019, 21, 8197 DOI: 10.1039/C9CP00634F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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