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Issue 11, 2014
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Carbon multi-shell cages

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Complex chemical compounds found as minerals or synthesized in labs evidenced a multi-shell structure. Also, fullerenes aggregate, randomly or following a well-defined geometry, in multi-shells. The way of space filling differs as a function of the dimensions and shape of the composing small cages. In this paper an attempt to build and evaluate the stability of several fullerene aggregates is made. The results show multi-shell covalently bonded structures with stability comparable to that of C60, the reference fullerene in nanoscience. The calculations were made at the DFTB and DFT levels of theory.

Graphical abstract: Carbon multi-shell cages

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The article was received on 17 Dec 2013, accepted on 16 Jan 2014 and first published on 20 Jan 2014

Article type: Paper
DOI: 10.1039/C3CP55309D
Citation: Phys. Chem. Chem. Phys., 2014,16, 5260-5269
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    Carbon multi-shell cages

    M. V. Diudea, A. Bende and C. L. Nagy, Phys. Chem. Chem. Phys., 2014, 16, 5260
    DOI: 10.1039/C3CP55309D

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