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Issue 23, 2013
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C72: gaudiene, a hollow and aromatic all-carbon molecule

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Abstract

A new allotropic form of carbon is proposed. The molecular structure of a cavernous C72 molecule has been optimized at the density functional theory level. The structure belonging to the Oh point group was found to be a minimum on the potential energy surface. Current-density calculations show that the gaudiene molecule with formally 72 π electrons sustains strong diatropic currents when exposed to an external magnetic field.

Graphical abstract: C72: gaudiene, a hollow and aromatic all-carbon molecule

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Publication details

The article was received on 09 Mar 2013, accepted on 17 Apr 2013 and first published on 18 Apr 2013


Article type: Communication
DOI: 10.1039/C3CP51042E
Phys. Chem. Chem. Phys., 2013,15, 9025-9028
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    C72: gaudiene, a hollow and aromatic all-carbon molecule

    D. Sundholm, Phys. Chem. Chem. Phys., 2013, 15, 9025
    DOI: 10.1039/C3CP51042E

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