Temperature dependence of thermodynamic properties of MoS2 monolayer and single-wall nanotubes: Application of the developed three-body force field

MoS2 nanostructures, especially mono-, multilayer nanothin films as well as single- and multiwall nanotubes are rather interesting popular objects in nanomaterials chemistry. The thermodynamic properties of inorganic nanotubes, and the temperature dependence of their properties can be efficiently in...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2018-10, Vol.85, p.212-222
Main Authors: Bandura, Andrei V., Lukyanov, Sergey I., Evarestov, Robert A.
Format: Article
Language:English
Subjects:
Harmonic approximation
MoS2 force field
Nanotubes
Phonon frequencies
Thermodynamic properties
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Summary:MoS2 nanostructures, especially mono-, multilayer nanothin films as well as single- and multiwall nanotubes are rather interesting popular objects in nanomaterials chemistry. The thermodynamic properties of inorganic nanotubes, and the temperature dependence of their properties can be efficiently investigated by first-principles and molecular mechanics methods in the framework of harmonic approximation. At the same time, only thin single-wall nanotubes are available for the first-principles calculations. The classical mechanics is suitable to simulate very large atomic systems and their phonon frequencies, but developing sufficiently accurate force field is rather tedious work. Herein, we report the force field fitted to the experimental and first-principles data on the structure of 2H- and 3RMoS2 polytypes of bulk crystal, structure of monolayer and several bilayers, vibrational frequencies of 2HMoS2 bulk and monolayer, relative energetic stability of polytypes experimental and first-principles data, elastic constants, strain energy of a (12, 12) MoS2 nanotube. The thermodynamic functions and their temperature dependence for the armchair and zigzag nanotubes are calculated within the formalism of molecular mechanics using elaborated interatomic potential. The results of molecular mechanics and first-principles method application to the thinnest nanotubes are compared. [Display omitted] •The many-body potential for bulk MoS2 polytypes, monolayer and nanotubes is proposed.•The force field allows one to study experimentally found multi-wall MoS2 nanotubes .•Temperature dependence of the MoS2 nanotubes' thermodynamic properties are calculated .
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2018.08.013