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Issue 26, 2012
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Charge-induced restructuring and decomposition of bucky-diamonds

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Abstract

Due to the small number of atoms in nanostructures, additional charge is likely to cause significant changes in their structure and properties. Here, we examine the charge-dependent structural evolution of individual bucky-diamonds, which have been proposed as a promising candidate for biological and medical applications, using self-consistent charge density functional based tight-binding simulations. We find that there exists a threshold of excess charge for each model bucky-diamond, above which destruction of the structures ensues. Our results also reveal the existence of a phase transition between bucky-diamonds and onion-like carbon below the failure threshold.

Graphical abstract: Charge-induced restructuring and decomposition of bucky-diamonds

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Publication details

The article was received on 28 Feb 2012, accepted on 02 May 2012 and first published on 02 May 2012


Article type: Paper
DOI: 10.1039/C2JM31249B
Citation: J. Mater. Chem., 2012,22, 13141-13147
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    Charge-induced restructuring and decomposition of bucky-diamonds

    L. Lai and A. S. Barnard, J. Mater. Chem., 2012, 22, 13141
    DOI: 10.1039/C2JM31249B

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