METAL CHALCOGENIDE NANOTUBES - STRUCTURE AND ELECTRONIC PROPERTIES

摘要

The construction and the results of theoretical calculations of the structure, stability and the electronic structure of MoS_2 nanotubes are presented. The tubes are constructed by a conformal mapping of a two-dimensional triple layer of MoS_2 onto the surface of a cylinder, similar to the construction of carbon nanotubes. These starting structures were optimized using a Density Functional Based Tight Binding method (DFTB). The calculated band-structures, the density-of-states, charge distributions and the energetics of the optimized structures are discussed in comparison to the flat MoS_2 triple layer.