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Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study. / Порсев, Виталий Вениаминович; Эварестов, Роберт Александрович.

в: Nanomaterials, Том 13, № 3, 415, 19.01.2023.

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

Harvard

Порсев, ВВ & Эварестов, РА 2023, 'Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study', Nanomaterials, Том. 13, № 3, 415. https://doi.org/10.3390/nano13030415

APA

Порсев, В. В., & Эварестов, Р. А. (2023). Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study. Nanomaterials, 13(3), [415]. https://doi.org/10.3390/nano13030415

Vancouver

Порсев ВВ, Эварестов РА. Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study. Nanomaterials. 2023 Янв. 19;13(3). 415. https://doi.org/10.3390/nano13030415

Author

Порсев, Виталий Вениаминович ; Эварестов, Роберт Александрович. / Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study. в: Nanomaterials. 2023 ; Том 13, № 3.

BibTeX

@article{57da4f1f302b44e8bbca3f98aaac1774,
title = "Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study",
abstract = "The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups in their global energy minimum. These nanohelicenes were shown by us to be diamagnetic metals that undergo spontaneous symmetry breaking into antiferromagnetic semiconductors as a result of the Mott–Hubbard metal-insulator transition. However, under some torsional stress, a reversible transformation to a diamagnetic metal can take place, which is promising for the use of nanohelicenes in electro-magneto-mechanical nanodevices.",
keywords = "line symmetry groups, helical symmetry, DFT, helicene, graphene spiral, spontaneous symmetry breaking, metal-insulator transition",
author = "Порсев, {Виталий Вениаминович} and Эварестов, {Роберт Александрович}",
year = "2023",
month = jan,
day = "19",
doi = "10.3390/nano13030415",
language = "English",
volume = "13",
journal = "Nanomaterials",
issn = "2079-4991",
publisher = "MDPI AG",
number = "3",

}

RIS

TY - JOUR

T1 - Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study

AU - Порсев, Виталий Вениаминович

AU - Эварестов, Роберт Александрович

PY - 2023/1/19

Y1 - 2023/1/19

N2 - The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups in their global energy minimum. These nanohelicenes were shown by us to be diamagnetic metals that undergo spontaneous symmetry breaking into antiferromagnetic semiconductors as a result of the Mott–Hubbard metal-insulator transition. However, under some torsional stress, a reversible transformation to a diamagnetic metal can take place, which is promising for the use of nanohelicenes in electro-magneto-mechanical nanodevices.

AB - The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups in their global energy minimum. These nanohelicenes were shown by us to be diamagnetic metals that undergo spontaneous symmetry breaking into antiferromagnetic semiconductors as a result of the Mott–Hubbard metal-insulator transition. However, under some torsional stress, a reversible transformation to a diamagnetic metal can take place, which is promising for the use of nanohelicenes in electro-magneto-mechanical nanodevices.

KW - line symmetry groups

KW - helical symmetry

KW - DFT

KW - helicene

KW - graphene spiral

KW - spontaneous symmetry breaking

KW - metal-insulator transition

UR - https://www.mendeley.com/catalogue/32f8124c-0861-34d4-9561-f1936dd7dd9a/

U2 - 10.3390/nano13030415

DO - 10.3390/nano13030415

M3 - Article

VL - 13

JO - Nanomaterials

JF - Nanomaterials

SN - 2079-4991

IS - 3

M1 - 415

ER -

ID: 102196141