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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.



Paper published - structure of Te@CNT

Work by Paulo Medeiros (theory) and Sam Marks (experiment) demonstrating structural selectivity of Te nanowires inside extremely narrow CNTs has been published in ACS Nano.

Paper published - transport in Be@CNT

Andrij Vasylenko's work demonstrating that encapsulation of 1D nanowires can boost electrical conductivity of metallic carbon nanotubes is published as a rapid communication in Physical Review B.


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.