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Nanoscale structure prediction

We are applying techniques in Ab Initio Random Structure Searching to predict structures of the smallest possible "extreme nanowires" - crystals formed inside carbon nanotubes.

Crystal - nanotube interactions

Ongoing work, illustrated above, is exploring how charge transfer between nanotube and filling can alter the symmetry of encapsulated 1d crystals.

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Calculated nanotube filling

Extreme nanowires with helical symmetry

A recent study reveals nanowires of a single element exhibiting helical symmetry, winding along the inside of a carbon nanotube.