Electronic Structure
of Niobium-Doped Molybdenum Disulfide Nanotubes

V. V. Ivanovskaya*^,**, G. Seifert**, and A. L. Ivanovskii*

* Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences,
ul. Pervomaiskaya 91, Yekaterinburg, 620219 Russia

** Institut für Physikalische Chemie, Technische Universität Dresden, D-01062 Dresden, Germany

Received January 19, 2005

Abstract—The effect of doping transition metal disulfide nanotubes on their structural and electronic proper-
ties was studied for the first time using self-consistent band-structure calculations by the density functional
tight-binding method (DFTB). The influence of partial Nb Mo substitution in the walls of MoS₂ nanotubes
of various diameters and atomic configurations (armchair and zigzag) on their electronic structure, structural
parameters, and relative stability is exemplified by a series of “mixed” Mo_0.9Nb_0.1S₂ nanotubes. The electronic
properties of Mo_0.9Nb_0.1S₂ nanotubes are discussed as a function of the possible types of distribution of doping
Nb atoms in the tubes.

Pleiades Publishing home page | journal home page | top

If you have any problems with this server, contact webmaster.