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Issue 17, 2016
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Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

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Abstract

Based on extensive global-minimum searches and first-principles electronic structure calculations, we present the viability of an endohedral metalloborospherene Cs Ca@B38 (1) which contains a Cs B382− (2) dianion composed of interwoven boron double chains with a σ + π double delocalization bonding pattern, extending the Bnq (q = n − 40) borospherene family from n = 39–42 to n = 38. Transition metal endohedral complexes Cs M@B38 (M = Sc, Y, Ti) (3, 5, 7) based on Cs B382− (2) are also predicted.

Graphical abstract: Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

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Publication details

The article was received on 13 Oct 2015, accepted on 14 Dec 2015 and first published on 21 Dec 2015


Article type: Communication
DOI: 10.1039/C5CP06169E
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2016,18, 11610-11615
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    Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

    Q. Chen, H. Li, C. Miao, Y. Wang, H. Lu, Y. Mu, G. Ren, H. Zhai and S. Li, Phys. Chem. Chem. Phys., 2016, 18, 11610
    DOI: 10.1039/C5CP06169E

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