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A cluster approach for the SnO2 (110) face

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A cluster approach for the SnO2 (110) face. / Rantala, T. S.; Lantto, V.; Rantala, T. T.

In: Sensors and Actuators B: Chemical, Vol. 19, No. 1-3, 1994, p. 716-719.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Rantala, TS, Lantto, V & Rantala, TT 1994, 'A cluster approach for the SnO2 (110) face', Sensors and Actuators B: Chemical, vol. 19, no. 1-3, pp. 716-719. https://doi.org/10.1016/0925-4005(93)01220-X

APA

Rantala, T. S., Lantto, V., & Rantala, T. T. (1994). A cluster approach for the SnO2 (110) face. Sensors and Actuators B: Chemical, 19(1-3), 716-719. https://doi.org/10.1016/0925-4005(93)01220-X

Vancouver

Rantala TS, Lantto V, Rantala TT. A cluster approach for the SnO2 (110) face. Sensors and Actuators B: Chemical. 1994;19(1-3):716-719. https://doi.org/10.1016/0925-4005(93)01220-X

Author

Rantala, T. S. ; Lantto, V. ; Rantala, T. T. / A cluster approach for the SnO2 (110) face. In: Sensors and Actuators B: Chemical. 1994 ; Vol. 19, No. 1-3. pp. 716-719.

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@article{6e87ee66aa134195abfd2df00eaecdfb,
title = "A cluster approach for the SnO2 (110) face",
abstract = "Some results are given from a cluster approach for the electronic structure of the SnO2 (110) face together with some oxygen vacancies and 'adsorbates'. Computations are based on ab initio methods, the local-density approximation and atomic orbitals as a basis set. Solutions were calculated self-consistently, but also using a composition of atomic potentials (for some smaller clusters). The atomic-orbital nature (origin) of the cluster levels was traced by projection onto the atomic bases set. The results here refer to a basic cluster [SnO213 with 17 surface atoms moedelling the SnO2 (110) face and the other 22 atoms in the next five suface layers. The effect of oxyggen 'adsrobates' and oxygen vacancies in the few uppermost subsurface layers on the electronic structure was considered. In particular, the focus was on the levels related to oxygen vacancies and originating from Sn 5s orbitals, which are well-known donor levels in the deep bulk, making SnO2 an n-type semiconductor. The results support some other theoretical and experimental predictions that oxygen vacancies behave as neutral defects at or near SnO2 surfaces.",
author = "Rantala, {T. S.} and V. Lantto and Rantala, {T. T.}",
year = "1994",
doi = "10.1016/0925-4005(93)01220-X",
language = "English",
volume = "19",
pages = "716--719",
journal = "Sensors and Actuators B: Chemical",
issn = "0925-4005",
publisher = "Elsevier Science",
number = "1-3",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - A cluster approach for the SnO2 (110) face

AU - Rantala, T. S.

AU - Lantto, V.

AU - Rantala, T. T.

PY - 1994

Y1 - 1994

N2 - Some results are given from a cluster approach for the electronic structure of the SnO2 (110) face together with some oxygen vacancies and 'adsorbates'. Computations are based on ab initio methods, the local-density approximation and atomic orbitals as a basis set. Solutions were calculated self-consistently, but also using a composition of atomic potentials (for some smaller clusters). The atomic-orbital nature (origin) of the cluster levels was traced by projection onto the atomic bases set. The results here refer to a basic cluster [SnO213 with 17 surface atoms moedelling the SnO2 (110) face and the other 22 atoms in the next five suface layers. The effect of oxyggen 'adsrobates' and oxygen vacancies in the few uppermost subsurface layers on the electronic structure was considered. In particular, the focus was on the levels related to oxygen vacancies and originating from Sn 5s orbitals, which are well-known donor levels in the deep bulk, making SnO2 an n-type semiconductor. The results support some other theoretical and experimental predictions that oxygen vacancies behave as neutral defects at or near SnO2 surfaces.

AB - Some results are given from a cluster approach for the electronic structure of the SnO2 (110) face together with some oxygen vacancies and 'adsorbates'. Computations are based on ab initio methods, the local-density approximation and atomic orbitals as a basis set. Solutions were calculated self-consistently, but also using a composition of atomic potentials (for some smaller clusters). The atomic-orbital nature (origin) of the cluster levels was traced by projection onto the atomic bases set. The results here refer to a basic cluster [SnO213 with 17 surface atoms moedelling the SnO2 (110) face and the other 22 atoms in the next five suface layers. The effect of oxyggen 'adsrobates' and oxygen vacancies in the few uppermost subsurface layers on the electronic structure was considered. In particular, the focus was on the levels related to oxygen vacancies and originating from Sn 5s orbitals, which are well-known donor levels in the deep bulk, making SnO2 an n-type semiconductor. The results support some other theoretical and experimental predictions that oxygen vacancies behave as neutral defects at or near SnO2 surfaces.

U2 - 10.1016/0925-4005(93)01220-X

DO - 10.1016/0925-4005(93)01220-X

M3 - Article

VL - 19

SP - 716

EP - 719

JO - Sensors and Actuators B: Chemical

JF - Sensors and Actuators B: Chemical

SN - 0925-4005

IS - 1-3

ER -