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Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties. / Porsev, V. V.; Bandura, A. V.; Evarestov, R. A.

In: CrystEngComm, Vol. 17, No. 17, 2015, p. 3277-3285.

Research output: Contribution to journal › Article

Harvard

Porsev, VV, Bandura, AV & Evarestov, RA 2015, 'Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties', CrystEngComm, vol. 17, no. 17, pp. 3277-3285. https://doi.org/10.1039/c5ce00144g

APA

Porsev, V. V., Bandura, A. V., & Evarestov, R. A. (2015). Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties. CrystEngComm, 17(17), 3277-3285. https://doi.org/10.1039/c5ce00144g

Vancouver

Porsev VV, Bandura AV, Evarestov RA. Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties. CrystEngComm. 2015;17(17):3277-3285. https://doi.org/10.1039/c5ce00144g

Author

Porsev, V. V. ; Bandura, A. V. ; Evarestov, R. A. / Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties. In: CrystEngComm. 2015 ; Vol. 17, No. 17. pp. 3277-3285.

BibTeX

@article{de4e66e87e174e3db6124fb2b0fcd6b2,
title = "Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties",
abstract = "We have performed first-principles calculations to study the atomic and electronic structures of single wall nanotubes (NTs) of two possible chirality types rolled up from monolayers of α- and γ-V2O5 phases. We have used a hybrid exchange–correlation PBE0 functional within density functional theory and a basis set of localized atomic orbitals. A dispersion correction has been taken into account. All the lattice parameters and atomic positions have been totally optimized. The strain energies calculated for the nanotubes folded from the layers of both phases along the [100] direction are close to zero. This reflects the unique flexibility of the layers for folding in the [100] direction. The electronic structure of the nanotubes of both phases appeared to be similar to that of the parent layer. It was found that for both considered phases, the nanotubes of the same chirality are energetically equivalent but the shape of γ-NTs is closer to the cylindrical form than that of α-NTs. Young's moduli calculated for (6",
author = "Porsev, {V. V.} and Bandura, {A. V.} and Evarestov, {R. A.}",
year = "2015",
doi = "10.1039/c5ce00144g",
language = "English",
volume = "17",
pages = "3277--3285",
journal = "CrystEngComm",
issn = "1466-8033",
publisher = "Royal Society of Chemistry",
number = "17",

}

RIS

TY - JOUR

T1 - Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties

AU - Porsev, V. V.

AU - Bandura, A. V.

AU - Evarestov, R. A.

PY - 2015

Y1 - 2015

N2 - We have performed first-principles calculations to study the atomic and electronic structures of single wall nanotubes (NTs) of two possible chirality types rolled up from monolayers of α- and γ-V2O5 phases. We have used a hybrid exchange–correlation PBE0 functional within density functional theory and a basis set of localized atomic orbitals. A dispersion correction has been taken into account. All the lattice parameters and atomic positions have been totally optimized. The strain energies calculated for the nanotubes folded from the layers of both phases along the [100] direction are close to zero. This reflects the unique flexibility of the layers for folding in the [100] direction. The electronic structure of the nanotubes of both phases appeared to be similar to that of the parent layer. It was found that for both considered phases, the nanotubes of the same chirality are energetically equivalent but the shape of γ-NTs is closer to the cylindrical form than that of α-NTs. Young's moduli calculated for (6

AB - We have performed first-principles calculations to study the atomic and electronic structures of single wall nanotubes (NTs) of two possible chirality types rolled up from monolayers of α- and γ-V2O5 phases. We have used a hybrid exchange–correlation PBE0 functional within density functional theory and a basis set of localized atomic orbitals. A dispersion correction has been taken into account. All the lattice parameters and atomic positions have been totally optimized. The strain energies calculated for the nanotubes folded from the layers of both phases along the [100] direction are close to zero. This reflects the unique flexibility of the layers for folding in the [100] direction. The electronic structure of the nanotubes of both phases appeared to be similar to that of the parent layer. It was found that for both considered phases, the nanotubes of the same chirality are energetically equivalent but the shape of γ-NTs is closer to the cylindrical form than that of α-NTs. Young's moduli calculated for (6

U2 - 10.1039/c5ce00144g

DO - 10.1039/c5ce00144g

M3 - Article

VL - 17

SP - 3277

EP - 3285

JO - CrystEngComm

JF - CrystEngComm

SN - 1466-8033

IS - 17

ER -

ID: 3999600