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Proceedings Paper

Molecular and optical properties of nickel oxide clusters
Author(s): Junichi Nagai
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Paper Abstract

Molecular orbital (MO) calculations of nickel oxide clusters (NixOy) were conducted to elucidate their bonding and optical properties. Four model clusters, i.e., Ni6O10+, NiO610-, Ni6O1926-, and Ni14O1910-, were constructed and evaluated. As a reference, [Ni(H2O)6]2+ was also studied. It was revealed that HOMO of those clusters have O 2p and/or Ni 3d orbitals and expected optical transition is not so simple as the one expressed by Ni2+(3d8) implied by Ni2+(3d7 4s1) or Ni+(3d8 4s1). HOMO-LUMO gap of Ni6O1926- was 4.66 eV very close to the experimental band gap Eg equals 3.1 to approximately 4.3 eV for NiO crystal and not affected by the embedding into Madelung potential, which indicates that this cluster can be a minimal structure representing the optical properties of crystal NiO.

Paper Details

Date Published: 13 November 2001
PDF: 5 pages
Proc. SPIE 4458, Solar and Switching Materials, (13 November 2001); doi: 10.1117/12.448245
Show Author Affiliations
Junichi Nagai, Asahi Glass Co., Ltd. (Japan)

Published in SPIE Proceedings Vol. 4458:
Solar and Switching Materials
Carl M. Lampert; Claes-Goran Granqvist; Keith L. Lewis; Carl M. Lampert; Claes-Goeran Granqvist; Keith L. Lewis, Editor(s)

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