TY - JOUR

T1 - Temperature dependence of thermodynamic properties of MoS2 monolayer and single-wall nanotubes

T2 - Application of the developed three-body force field

AU - Bandura, Andrei V.

AU - Lukyanov, Sergey I.

AU - Evarestov, Robert A.

PY - 2018/10/1

Y1 - 2018/10/1

N2 - 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 3R–MoS2 polytypes of bulk crystal, structure of monolayer and several bilayers, vibrational frequencies of 2H–MoS2 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.

AB - 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 3R–MoS2 polytypes of bulk crystal, structure of monolayer and several bilayers, vibrational frequencies of 2H–MoS2 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.

KW - Harmonic approximation

KW - MoS force field

KW - Nanotubes

KW - Phonon frequencies

KW - Thermodynamic properties

UR - http://www.scopus.com/inward/record.url?scp=85053383659&partnerID=8YFLogxK

U2 - 10.1016/j.jmgm.2018.08.013

DO - 10.1016/j.jmgm.2018.08.013

M3 - Article

C2 - 30227366

AN - SCOPUS:85053383659

VL - 85

SP - 212

EP - 222

JO - Journal of Molecular Graphics and Modelling

JF - Journal of Molecular Graphics and Modelling

SN - 1093-3263

ER -