Quantum Chemical Simulation of Double-Walled Nanotubes Based on Gallium and Indium Chalcogenides

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Quantum Chemical Simulation of Double-Walled Nanotubes Based on Gallium and Indium Chalcogenides. / Бандура, Андрей Вилович ; Куруч, Дмитрий Дмитриевич; Лукьянов, Сергей Иванович; Эварестов, Роберт Александрович.

в: Russian Journal of Inorganic Chemistry, Том 67, № 12, 12.2022, стр. 2009-2017.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{78a0daee3f7b407dbed2332519d50a7a,

title = "Quantum Chemical Simulation of Double-Walled Nanotubes Based on Gallium and Indium Chalcogenides",

abstract = "Abstract: The first principles calculations of single-wall and double-walled nanotubes have been performed. The nanotubes have been formed by rolling up binary MX and mixed (Janus) M 2XY (M = Ga, In; X, Y= S, Te, X ≠ Y) monolayers. The structure and stability of nanotubes with two types of chirality and different diameters have been investigated. The modeling of double-walled nanotubes based on post-transition metal chalcogenides has been performed for the first time. The nanotubes stability has been analyzed with respect to the monolayers and with respect to the stable phases of bulk crystals. The role of binding energy to increase the stability of Janus double-walled nanotubes in comparison with that of binary double-walled nanotubes is discussed. ",

keywords = "разноповерхностные монослои, Янус-нанотрубки, многостенные нанотрубки, DFT-расчеты, энергия образования, DFT calculations, Janus monolayers, Janus nanotubes, formation energy, multi-walled nanotubes",

author = "Бандура, {Андрей Вилович} and Куруч, {Дмитрий Дмитриевич} and Лукьянов, {Сергей Иванович} and Эварестов, {Роберт Александрович}",

note = "Publisher Copyright: {\textcopyright} 2022, Pleiades Publishing, Ltd.",

year = "2022",

month = dec,

doi = "10.1134/s0036023622601970",

language = "English",

volume = "67",

pages = "2009--2017",

journal = "Russian Journal of Inorganic Chemistry",

issn = "0036-0236",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "12",

}

RIS

TY - JOUR

T1 - Quantum Chemical Simulation of Double-Walled Nanotubes Based on Gallium and Indium Chalcogenides

AU - Бандура, Андрей Вилович

AU - Куруч, Дмитрий Дмитриевич

AU - Лукьянов, Сергей Иванович

AU - Эварестов, Роберт Александрович

PY - 2022/12

Y1 - 2022/12

N2 - Abstract: The first principles calculations of single-wall and double-walled nanotubes have been performed. The nanotubes have been formed by rolling up binary MX and mixed (Janus) M 2XY (M = Ga, In; X, Y= S, Te, X ≠ Y) monolayers. The structure and stability of nanotubes with two types of chirality and different diameters have been investigated. The modeling of double-walled nanotubes based on post-transition metal chalcogenides has been performed for the first time. The nanotubes stability has been analyzed with respect to the monolayers and with respect to the stable phases of bulk crystals. The role of binding energy to increase the stability of Janus double-walled nanotubes in comparison with that of binary double-walled nanotubes is discussed.

AB - Abstract: The first principles calculations of single-wall and double-walled nanotubes have been performed. The nanotubes have been formed by rolling up binary MX and mixed (Janus) M 2XY (M = Ga, In; X, Y= S, Te, X ≠ Y) monolayers. The structure and stability of nanotubes with two types of chirality and different diameters have been investigated. The modeling of double-walled nanotubes based on post-transition metal chalcogenides has been performed for the first time. The nanotubes stability has been analyzed with respect to the monolayers and with respect to the stable phases of bulk crystals. The role of binding energy to increase the stability of Janus double-walled nanotubes in comparison with that of binary double-walled nanotubes is discussed.

KW - разноповерхностные монослои

KW - Янус-нанотрубки

KW - многостенные нанотрубки

KW - DFT-расчеты

KW - энергия образования

KW - DFT calculations

KW - Janus monolayers

KW - Janus nanotubes

KW - formation energy

KW - multi-walled nanotubes

UR - http://www.scopus.com/inward/record.url?scp=85141135580&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/04ccc834-39b1-33fc-81e0-14f385dcec99/

U2 - 10.1134/s0036023622601970

DO - 10.1134/s0036023622601970

M3 - Article

VL - 67

SP - 2009

EP - 2017

JO - Russian Journal of Inorganic Chemistry

JF - Russian Journal of Inorganic Chemistry

SN - 0036-0236

IS - 12

ER -

ID: 100066998