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Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. / Bandura, A.V.; Evarestov, R.A.; Lukyanov, S.I.

Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. 2014. p. 14781-14791.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Harvard

Bandura, AV, Evarestov, RA & Lukyanov, SI 2014, Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. in Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. pp. 14781-14791. https://doi.org/10.1039/c4cp00903g

APA

Bandura, A. V., Evarestov, R. A., & Lukyanov, S. I. (2014). Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. In Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations (pp. 14781-14791) https://doi.org/10.1039/c4cp00903g

Vancouver

Bandura AV, Evarestov RA, Lukyanov SI. Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. In Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. 2014. p. 14781-14791 https://doi.org/10.1039/c4cp00903g

Author

Bandura, A.V. ; Evarestov, R.A. ; Lukyanov, S.I. / Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. 2014. pp. 14781-14791

BibTeX

@inproceedings{a446df6da9634bd4803869ef3f1039a0,
title = "Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations",
abstract = "A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the structures which are difficult to find only by ab initio calculations. For nanotube folding we have used (1) the 3-plane fluorite TiO2 layer; (2) the anatase (101) 6-plane layer; (3) the rutile (110) 6-plane layer; and (4) the 6-plane layer with lepidocrocite morphology. The symmetry of the resulting single-walled nanotubes is significantly lower than the symmetry of initial coaxial cylindrical double-or triple-walled nanotubes. These merged nanotubes acquire higher stability in comparison with the initial multi-walled nanotubes. The wall thickness of the merged nanotubes exceeds 1 nm and approaches the corresponding par",
author = "A.V. Bandura and R.A. Evarestov and S.I. Lukyanov",
year = "2014",
doi = "10.1039/c4cp00903g",
language = "English",
pages = "14781--14791",
booktitle = "Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations",

}

RIS

TY - GEN

T1 - Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

AU - Bandura, A.V.

AU - Evarestov, R.A.

AU - Lukyanov, S.I.

PY - 2014

Y1 - 2014

N2 - A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the structures which are difficult to find only by ab initio calculations. For nanotube folding we have used (1) the 3-plane fluorite TiO2 layer; (2) the anatase (101) 6-plane layer; (3) the rutile (110) 6-plane layer; and (4) the 6-plane layer with lepidocrocite morphology. The symmetry of the resulting single-walled nanotubes is significantly lower than the symmetry of initial coaxial cylindrical double-or triple-walled nanotubes. These merged nanotubes acquire higher stability in comparison with the initial multi-walled nanotubes. The wall thickness of the merged nanotubes exceeds 1 nm and approaches the corresponding par

AB - A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the structures which are difficult to find only by ab initio calculations. For nanotube folding we have used (1) the 3-plane fluorite TiO2 layer; (2) the anatase (101) 6-plane layer; (3) the rutile (110) 6-plane layer; and (4) the 6-plane layer with lepidocrocite morphology. The symmetry of the resulting single-walled nanotubes is significantly lower than the symmetry of initial coaxial cylindrical double-or triple-walled nanotubes. These merged nanotubes acquire higher stability in comparison with the initial multi-walled nanotubes. The wall thickness of the merged nanotubes exceeds 1 nm and approaches the corresponding par

U2 - 10.1039/c4cp00903g

DO - 10.1039/c4cp00903g

M3 - Conference contribution

SP - 14781

EP - 14791

BT - Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

ER -

ID: 7018998