Polarisation charge switching through the motion of metal atoms trapped in fullerene cages
Literature Information
G. Raggi, A. J. Stace, E. Bichoutskaia
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.
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