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Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces. / Evarestov, R. A.; Bandura, A. V.; Proskurov, E. V.

в: Physica Status Solidi (B) Basic Research, Том 243, № 8, 01.07.2006, стр. 1823-1834.

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

Harvard

Evarestov, RA, Bandura, AV & Proskurov, EV 2006, 'Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces', Physica Status Solidi (B) Basic Research, Том. 243, № 8, стр. 1823-1834. https://doi.org/10.1002/pssb.200541412

APA

Evarestov, R. A., Bandura, A. V., & Proskurov, E. V. (2006). Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces. Physica Status Solidi (B) Basic Research, 243(8), 1823-1834. https://doi.org/10.1002/pssb.200541412

Vancouver

Evarestov RA, Bandura AV, Proskurov EV. Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces. Physica Status Solidi (B) Basic Research. 2006 Июль 1;243(8):1823-1834. https://doi.org/10.1002/pssb.200541412

Author

Evarestov, R. A. ; Bandura, A. V. ; Proskurov, E. V. / Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces. в: Physica Status Solidi (B) Basic Research. 2006 ; Том 243, № 8. стр. 1823-1834.

BibTeX

@article{65c55b8944e04facab476ad23d0ab625,
title = "Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces",
abstract = "The density functional LCAO calculations using DFT (PBE) and hybrid HF-DFT (B3LYP) functional are presented for the electronic and structural properties of bare and hydroxylated low index surfaces of SnO2 crystal. The dissociative and associative water adsorption on (110) and (100) SnO2 surfaces is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. The comparison of plain DFT functionals with the B3LYP hybrid functional shows that, in contrast to former DFT plane-wave calculations (spontaneous dissociation), an associative adsorption of the water molecules becomes possible not only in the case of the (100) surface but also at the most stable (110) surface.",
author = "Evarestov, {R. A.} and Bandura, {A. V.} and Proskurov, {E. V.}",
year = "2006",
month = jul,
day = "1",
doi = "10.1002/pssb.200541412",
language = "English",
volume = "243",
pages = "1823--1834",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-Blackwell",
number = "8",

}

RIS

TY - JOUR

T1 - Plain DFT and hybrid HF-DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces

AU - Evarestov, R. A.

AU - Bandura, A. V.

AU - Proskurov, E. V.

PY - 2006/7/1

Y1 - 2006/7/1

N2 - The density functional LCAO calculations using DFT (PBE) and hybrid HF-DFT (B3LYP) functional are presented for the electronic and structural properties of bare and hydroxylated low index surfaces of SnO2 crystal. The dissociative and associative water adsorption on (110) and (100) SnO2 surfaces is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. The comparison of plain DFT functionals with the B3LYP hybrid functional shows that, in contrast to former DFT plane-wave calculations (spontaneous dissociation), an associative adsorption of the water molecules becomes possible not only in the case of the (100) surface but also at the most stable (110) surface.

AB - The density functional LCAO calculations using DFT (PBE) and hybrid HF-DFT (B3LYP) functional are presented for the electronic and structural properties of bare and hydroxylated low index surfaces of SnO2 crystal. The dissociative and associative water adsorption on (110) and (100) SnO2 surfaces is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. The comparison of plain DFT functionals with the B3LYP hybrid functional shows that, in contrast to former DFT plane-wave calculations (spontaneous dissociation), an associative adsorption of the water molecules becomes possible not only in the case of the (100) surface but also at the most stable (110) surface.

UR - http://www.scopus.com/inward/record.url?scp=33745932703&partnerID=8YFLogxK

U2 - 10.1002/pssb.200541412

DO - 10.1002/pssb.200541412

M3 - Article

AN - SCOPUS:33745932703

VL - 243

SP - 1823

EP - 1834

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 8

ER -

ID: 43150642