Multi-walled MoS2 nanotubes. First principles and molecular mechanics computer simulation

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Multi-walled MoS2 nanotubes. First principles and molecular mechanics computer simulation. / Bandura, Andrei V. ; Lukyanov, Sergey I. ; Kuruch, Dmitrii D. ; Evarestov, Robert A. .

In: Physica E: Low-Dimensional Systems and Nanostructures, Vol. 124, 114183, 10.2020.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{349fee7aafec4544ad6572f13d113d2c,

title = "Multi-walled MoS2 nanotubes. First principles and molecular mechanics computer simulation",

abstract = "The properties of multi-walled MoS2 nanotubes have been investigated by the first principles calculations and by molecular mechanics (MM) simulations using a revised three-body force field. The density functional theory (DFT) calculations have been performed on single-, double- and triple-walled MoS2 nanotubes. The new version of the force field is able to reproduce the structure integrity of the MoS2 nanotubes at temperatures up to 700 K through the molecular dynamics simulations. Comparison of the results of first principles and MM simulations of the multi-walled nanotubes demonstrates satisfactory agreement. The results of DFT and MM simulations indicate that the difference between chirality indices of adjacent shells of a multi-walled nanotube is the main factor that determines a possibility of the nanotube to be synthesized. The structure of zigzag 12-walled nanotubes with chirality indices difference 12 and 13, simulated by MM method and using the proposed force field, is the most close to the structure of experimentally detected nanotubes.",

keywords = "MoS2 force field, DFT calculations, MoS2 multi-walled nanotubes, Formation energy, binding energy, Young's modulus, MoS multi-walled nanotubes, Binding energy, MoS force field",

author = "Bandura, {Andrei V.} and Lukyanov, {Sergey I.} and Kuruch, {Dmitrii D.} and Evarestov, {Robert A.}",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = oct,

doi = "10.1016/j.physe.2020.114183",

language = "English",

volume = "124",

journal = "Physica E: Low-Dimensional Systems and Nanostructures",

issn = "1386-9477",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Multi-walled MoS2 nanotubes. First principles and molecular mechanics computer simulation

AU - Bandura, Andrei V.

AU - Lukyanov, Sergey I.

AU - Kuruch, Dmitrii D.

AU - Evarestov, Robert A.

PY - 2020/10

Y1 - 2020/10

N2 - The properties of multi-walled MoS2 nanotubes have been investigated by the first principles calculations and by molecular mechanics (MM) simulations using a revised three-body force field. The density functional theory (DFT) calculations have been performed on single-, double- and triple-walled MoS2 nanotubes. The new version of the force field is able to reproduce the structure integrity of the MoS2 nanotubes at temperatures up to 700 K through the molecular dynamics simulations. Comparison of the results of first principles and MM simulations of the multi-walled nanotubes demonstrates satisfactory agreement. The results of DFT and MM simulations indicate that the difference between chirality indices of adjacent shells of a multi-walled nanotube is the main factor that determines a possibility of the nanotube to be synthesized. The structure of zigzag 12-walled nanotubes with chirality indices difference 12 and 13, simulated by MM method and using the proposed force field, is the most close to the structure of experimentally detected nanotubes.

AB - The properties of multi-walled MoS2 nanotubes have been investigated by the first principles calculations and by molecular mechanics (MM) simulations using a revised three-body force field. The density functional theory (DFT) calculations have been performed on single-, double- and triple-walled MoS2 nanotubes. The new version of the force field is able to reproduce the structure integrity of the MoS2 nanotubes at temperatures up to 700 K through the molecular dynamics simulations. Comparison of the results of first principles and MM simulations of the multi-walled nanotubes demonstrates satisfactory agreement. The results of DFT and MM simulations indicate that the difference between chirality indices of adjacent shells of a multi-walled nanotube is the main factor that determines a possibility of the nanotube to be synthesized. The structure of zigzag 12-walled nanotubes with chirality indices difference 12 and 13, simulated by MM method and using the proposed force field, is the most close to the structure of experimentally detected nanotubes.

KW - MoS2 force field

KW - DFT calculations

KW - MoS2 multi-walled nanotubes

KW - Formation energy

KW - binding energy

KW - Young's modulus

KW - MoS multi-walled nanotubes

KW - Binding energy

KW - MoS force field

UR - https://www.sciencedirect.com/science/article/pii/S138694772030309X#!

UR - http://www.scopus.com/inward/record.url?scp=85086405995&partnerID=8YFLogxK

U2 - 10.1016/j.physe.2020.114183

DO - 10.1016/j.physe.2020.114183

M3 - Article

VL - 124

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

SN - 1386-9477

M1 - 114183

ER -

ID: 62824797