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The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides : Quantum and classical modelling. / Evarestov, R. A.; Bandura, A. V.; Blokhin, E. N.

In: Journal of Physics: Conference Series, Vol. 93, No. 1, 012001, 01.12.2007.

Research output: Contribution to journal › Article › peer-review

Harvard

Evarestov, RA, Bandura, AV & Blokhin, EN 2007, 'The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: Quantum and classical modelling', Journal of Physics: Conference Series, vol. 93, no. 1, 012001. https://doi.org/10.1088/1742-6596/93/1/012001

APA

Evarestov, R. A., Bandura, A. V., & Blokhin, E. N. (2007). The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: Quantum and classical modelling. Journal of Physics: Conference Series, 93(1), [012001]. https://doi.org/10.1088/1742-6596/93/1/012001

Vancouver

Evarestov RA, Bandura AV, Blokhin EN. The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: Quantum and classical modelling. Journal of Physics: Conference Series. 2007 Dec 1;93(1). 012001. https://doi.org/10.1088/1742-6596/93/1/012001

Author

Evarestov, R. A. ; Bandura, A. V. ; Blokhin, E. N. / The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides : Quantum and classical modelling. In: Journal of Physics: Conference Series. 2007 ; Vol. 93, No. 1.

BibTeX

@article{02aed95169634e3da6b928fc31bf6987,
title = "The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: Quantum and classical modelling",
abstract = "Hybrid HF-DFT LCAO simulations of (001) surface properties and water adsorption on cubic SrTiO3, SrZrO3, and SrHfO3 perovskites are performed in a single-slab model framework. The optimized atomic structures and water adsorption energies have been calculated for a single water molecule per the surface unit cell. The possibility of the water molecular dissociation was investigated. Basing on the experimental data and results of the ab initio calculations the new interatomic potentials have been developed to describe the bulk and surface properties of the binary and ternary titanium and zirconium oxides. The proposed force-field takes into account the polarization effects via the shell model. The force-field suggested was used in the molecular mechanics calculations with the extended unit cells to study the possible surface reconstruction upon relaxation and hydroxylation of cubic perovskites.",
author = "Evarestov, {R. A.} and Bandura, {A. V.} and Blokhin, {E. N.}",
year = "2007",
month = dec,
day = "1",
doi = "10.1088/1742-6596/93/1/012001",
language = "English",
volume = "93",
journal = "Journal of Physics: Conference Series",
issn = "1742-6588",
publisher = "IOP Publishing Ltd.",
number = "1",

}

RIS

TY - JOUR

T1 - The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides

T2 - Quantum and classical modelling

AU - Evarestov, R. A.

AU - Bandura, A. V.

AU - Blokhin, E. N.

PY - 2007/12/1

Y1 - 2007/12/1

N2 - Hybrid HF-DFT LCAO simulations of (001) surface properties and water adsorption on cubic SrTiO3, SrZrO3, and SrHfO3 perovskites are performed in a single-slab model framework. The optimized atomic structures and water adsorption energies have been calculated for a single water molecule per the surface unit cell. The possibility of the water molecular dissociation was investigated. Basing on the experimental data and results of the ab initio calculations the new interatomic potentials have been developed to describe the bulk and surface properties of the binary and ternary titanium and zirconium oxides. The proposed force-field takes into account the polarization effects via the shell model. The force-field suggested was used in the molecular mechanics calculations with the extended unit cells to study the possible surface reconstruction upon relaxation and hydroxylation of cubic perovskites.

AB - Hybrid HF-DFT LCAO simulations of (001) surface properties and water adsorption on cubic SrTiO3, SrZrO3, and SrHfO3 perovskites are performed in a single-slab model framework. The optimized atomic structures and water adsorption energies have been calculated for a single water molecule per the surface unit cell. The possibility of the water molecular dissociation was investigated. Basing on the experimental data and results of the ab initio calculations the new interatomic potentials have been developed to describe the bulk and surface properties of the binary and ternary titanium and zirconium oxides. The proposed force-field takes into account the polarization effects via the shell model. The force-field suggested was used in the molecular mechanics calculations with the extended unit cells to study the possible surface reconstruction upon relaxation and hydroxylation of cubic perovskites.

UR - http://www.scopus.com/inward/record.url?scp=58149495301&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/93/1/012001

DO - 10.1088/1742-6596/93/1/012001

M3 - Article

AN - SCOPUS:58149495301

VL - 93

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012001

ER -

ID: 43150169