TY - JOUR

T1 - Structure and stability of SnS2-based single- and multi-wall nanotubes

AU - Bandura, A.V.

AU - Evarestov, R.A.

PY - 2015

Y1 - 2015

N2 - © 2015 Elsevier B.V. All rights reserved. Hybrid density functional method PBE0 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

AB - © 2015 Elsevier B.V. All rights reserved. Hybrid density functional method PBE0 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

U2 - 10.1016/j.susc.2015.04.027

DO - 10.1016/j.susc.2015.04.027

M3 - Article

VL - 641

SP - 6

EP - 15

JO - Surface Science

JF - Surface Science

SN - 0039-6028

ER -