Closely packed sodium and potassium nanowires in ultrathin carbon nanotubes

We have investigated the structural phases of sodium and potassium encapsulated in ultrathin carbon nanotubes by using a structural optimization process applied to an atomistic simulation method. As the radius of the carbon nanotubes is increased, structures are found in various phases from an atomic strand to multi-shell packs composed of coaxial cylindrical shells and in both helical and layered structures. The numbers of helical atom rows composed of coaxial tubes and the orthogonal vectors of a circular rolling of a triangular network can explain multi-shell phases of sodium and potassium in carbon nanotubes.