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Issue 43, 2014
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Polarisation charge switching through the motion of metal atoms trapped in fullerene cages

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Abstract

The formation of an endohedral fullerene can lead to charge transfer and the generation of a trapped positively charged metal ion. Using Ca@C60 and [Ca@C60]+ endohedral fullerenes as models, density functional theory calculations predict that the motion of a calcium ion within a fullerene is accompanied by large changes in electron density on the surrounding carbon cage. In the case of [Ca@C60]+, partial atomic charge distribution on the carbon cage is split between hemispheres into regions of positive and negative charge as Can+ moves inside the fullerene cage (non-integer n strongly depends on position of the ion). It is proposed that within tethered fullerene cages the movement of partial atomic charge could form the bases of a molecular polarisation storage bit, and that adopted in the form of [Ca@C60]+ the presence of an overall charge may offer a route to either optical or electronic control.

Graphical abstract: Polarisation charge switching through the motion of metal atoms trapped in fullerene cages

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Publication details

The article was received on 17 Jun 2014, accepted on 23 Sep 2014 and first published on 24 Sep 2014


Article type: Paper
DOI: 10.1039/C4CP02672A
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Citation: Phys. Chem. Chem. Phys., 2014,16, 23869-23873
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    Polarisation charge switching through the motion of metal atoms trapped in fullerene cages

    G. Raggi, A. J. Stace and E. Bichoutskaia, Phys. Chem. Chem. Phys., 2014, 16, 23869
    DOI: 10.1039/C4CP02672A

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