Standard

First-principles calculations of CdS-based nanolayers and nanotubes. / Bandura, A. V.; Kuruch, D. D.; Evarestov, R. A.

в: Materials Research Express, Том 5, № 5, 055036, 01.05.2018.

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

Harvard

Bandura, AV, Kuruch, DD & Evarestov, RA 2018, 'First-principles calculations of CdS-based nanolayers and nanotubes', Materials Research Express, Том. 5, № 5, 055036. https://doi.org/10.1088/2053-1591/aac3bb

APA

Bandura, A. V., Kuruch, D. D., & Evarestov, R. A. (2018). First-principles calculations of CdS-based nanolayers and nanotubes. Materials Research Express, 5(5), [055036]. https://doi.org/10.1088/2053-1591/aac3bb

Vancouver

Bandura AV, Kuruch DD, Evarestov RA. First-principles calculations of CdS-based nanolayers and nanotubes. Materials Research Express. 2018 Май 1;5(5). 055036. https://doi.org/10.1088/2053-1591/aac3bb

Author

Bandura, A. V. ; Kuruch, D. D. ; Evarestov, R. A. / First-principles calculations of CdS-based nanolayers and nanotubes. в: Materials Research Express. 2018 ; Том 5, № 5.

BibTeX

@article{0515534802ab44689f454a345bd71540,
title = "First-principles calculations of CdS-based nanolayers and nanotubes",
abstract = "The first-principles simulations using hybrid exchange-correlation density functional and localized atomic basis set were performed to investigate the properties of CdS nanolayers and nanotubes constructed from wurtzite and zinc blende phases. Different types of cylindrical and facetted nanotubes have been considered. The new classification of the facetted nanotubes is proposed. The stability of CdS nanotubes has been analyzed using formation and strain energies. Obtained results show that facetted tubes are favorable as compared to the most of cylindrical ones. Nevertheless, the cylindrical nanotubes generated from the layers with experimentally proved freestanding existence, also have a chance to be synthesized. Preliminary calculation of facetted nanotubes constructed from the zinc blende phase gives evidence for their possible using in the photocatalytic decomposition of water.",
keywords = "cadmium sulfide, cylindrical nanotubes, facetted nanotubes, facetted nanowires, formation energy, nanolayers, photocatalytic decomposition of water",
author = "Bandura, {A. V.} and Kuruch, {D. D.} and Evarestov, {R. A.}",
year = "2018",
month = may,
day = "1",
doi = "10.1088/2053-1591/aac3bb",
language = "English",
volume = "5",
journal = "Materials Research Express",
issn = "2053-1591",
publisher = "IOP Publishing Ltd.",
number = "5",

}

RIS

TY - JOUR

T1 - First-principles calculations of CdS-based nanolayers and nanotubes

AU - Bandura, A. V.

AU - Kuruch, D. D.

AU - Evarestov, R. A.

PY - 2018/5/1

Y1 - 2018/5/1

N2 - The first-principles simulations using hybrid exchange-correlation density functional and localized atomic basis set were performed to investigate the properties of CdS nanolayers and nanotubes constructed from wurtzite and zinc blende phases. Different types of cylindrical and facetted nanotubes have been considered. The new classification of the facetted nanotubes is proposed. The stability of CdS nanotubes has been analyzed using formation and strain energies. Obtained results show that facetted tubes are favorable as compared to the most of cylindrical ones. Nevertheless, the cylindrical nanotubes generated from the layers with experimentally proved freestanding existence, also have a chance to be synthesized. Preliminary calculation of facetted nanotubes constructed from the zinc blende phase gives evidence for their possible using in the photocatalytic decomposition of water.

AB - The first-principles simulations using hybrid exchange-correlation density functional and localized atomic basis set were performed to investigate the properties of CdS nanolayers and nanotubes constructed from wurtzite and zinc blende phases. Different types of cylindrical and facetted nanotubes have been considered. The new classification of the facetted nanotubes is proposed. The stability of CdS nanotubes has been analyzed using formation and strain energies. Obtained results show that facetted tubes are favorable as compared to the most of cylindrical ones. Nevertheless, the cylindrical nanotubes generated from the layers with experimentally proved freestanding existence, also have a chance to be synthesized. Preliminary calculation of facetted nanotubes constructed from the zinc blende phase gives evidence for their possible using in the photocatalytic decomposition of water.

KW - cadmium sulfide

KW - cylindrical nanotubes

KW - facetted nanotubes

KW - facetted nanowires

KW - formation energy

KW - nanolayers

KW - photocatalytic decomposition of water

UR - http://www.scopus.com/inward/record.url?scp=85047847110&partnerID=8YFLogxK

U2 - 10.1088/2053-1591/aac3bb

DO - 10.1088/2053-1591/aac3bb

M3 - Article

AN - SCOPUS:85047847110

VL - 5

JO - Materials Research Express

JF - Materials Research Express

SN - 2053-1591

IS - 5

M1 - 055036

ER -

ID: 43148470