Search for content and authors

Theoretical explanation of unzipping process of WS2 nanotubes

Dmitry G. Kvashnin 1,3Pavel B. Sorokin 1,2,3Lyubov Y. Antipina 2Dmitri Golberg 4

1. National University of Science and Technology (MISIS), Leninsky prospect, 4, Moscow 119049, Russian Federation
2. Technological Institute for Superhard and Novel Carbon Materials (TISNCM), Centralnaya, 7a, Moscow 142190, Russian Federation
3. Institute of Biochemical Physics RAS (IBCP), Kosygin 4, Moscow 119991, Russian Federation
4. National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

The results of the theoretical analysis of experimental data of unzipping of multilayered WS2 nanotubes by consequent intercalation of lithium atoms and organic molecules are presented. The extension of the tube was described in the framework of elastic shell theory with parameters evaluated from the ab initio calculations. In assumption that the driving force of attraction organic molecule is its interaction with the intercalated Li ions, the ab initio calculation of connection of organic molecule with Li+ was carried out. In addition, non-chemical interaction of dipole of organic molecule with array of negative point charges represented Li+ was taken into account. The comparison between energy gain from the interaction and elastic strain energy allows to evaluate the value of tube layers deformation after the organic molecules implantation. The ab initio molecular dynamics simulation confirmed the estimations and shows that stretched nanotube unzip into the WS2 nanoribbon.

This work was supported by the grant of Russian Ministry for Education and Science (grant No. 11.G34.31.0061). D.G.K. also acknowledges the support from the Russian Ministry of Education and Science (No. 948 from 21 of November 2012).


Legal notice
  • Legal notice:

Presentation: Poster at Nano and Advanced Materials Workshop and Fair, by Dmitry G. Kvashnin
See On-line Journal of Nano and Advanced Materials Workshop and Fair

Submitted: 2013-08-09 20:54
Revised:   2013-08-09 20:56