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Issue 16, 2019
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Endohedral metal-nitride cluster ordering in metallofullerene–NiII(OEP) complexes and crystals: a theoretical study

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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.

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

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Publication details

The article was received on 01 Feb 2019, accepted on 20 Feb 2019 and first published on 20 Feb 2019


Article type: Communication
DOI: 10.1039/C9CP00634F
Citation: Phys. Chem. Chem. Phys., 2019,21, 8197-8200

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    Endohedral metal-nitride cluster ordering in metallofullerene–NiII(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

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