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Issue 28, 2006
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C28 fullerites—structure, electronic properties and intercalates

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Mechanical and electronic properties of hypothetical carbon nanostructures, on the basis of C28 building blocks, hyperdiamond and hyperlonsdaleite, have been investigated with DFT based methods. The low mass density and large internal surface suggest applications as catalyst, nanosieve and gas storage material. We estimate the active volume accessible by H2. Special emphasis is given to the possibility to tune their properties by endo- and exohedral intercalation with Zn, Ti and K. While endohedral intercalation with Zn does not affect the overall structure, endohedral Ti intercalation has different consequences on the structural stability of the two allotropes. Exohedral intercalation with K leads to an ionic fullerite phase with metallic conductivity.

Graphical abstract: C28 fullerites—structure, electronic properties and intercalates

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The article was received on 03 Apr 2006, accepted on 02 May 2006 and first published on 15 May 2006

Article type: Paper
DOI: 10.1039/B604737H
Citation: Phys. Chem. Chem. Phys., 2006,8, 3320-3325
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    C28 fullerites—structure, electronic properties and intercalates

    A. Enyashin, S. Gemming, T. Heine, G. Seifert and L. Zhechkov, Phys. Chem. Chem. Phys., 2006, 8, 3320
    DOI: 10.1039/B604737H

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