Structure and stability of SnS2-based single- and multi-wall nanotubes

摘要

Hybrid density functional method PBEO which mixes the 75% Perdew-Burke-Ernzerhof and 25% Hartree-Fock exchange functional has been applied for investigation of the electronic and atomic structures of nanotubes obtained by rolling up of hexagonal layers of tin disulfide. Calculations have been performed on the basis of the localized atomic functions by means of the CRYSTAL09 computer code. The calculated strain energy of SnS2 single-wall nanotubes approximately obeys the R-2 law (R is nanotube radius) of the classical elasticity theory. The SnS2 nanotube electronic band structures yield a semiconducting behavior. Band gap of single-wall nanotubes decreases linearly with R-1. The dispersion force correction is found to be important for prediction of the multi-wall nanotube stability. The distance and interaction energy between the single-wall components of the double-wall nanotubes are proved to be close to the distance and interaction energy between layers in the bulk crystal. Analysis of the relaxed nanotube shape using the offered method demonstrates a small but noticeable deviation from completely cylindrical cross-section of the external walls in the armchair-like double- and triple-walled nanotubes. (C) 2015 Elsevier B.V. All rights reserved.