Molecular and optical properties of nickel oxide clusters

Junichi Nagai

doi:10.1117/12.448245

13 November 2001 Molecular and optical properties of nickel oxide clusters

Junichi Nagai

Proceedings Volume 4458, Solar and Switching Materials; (2001) https://doi.org/10.1117/12.448245
Event: International Symposium on Optical Science and Technology, 2001, San Diego, CA, United States

Abstract

Molecular orbital (MO) calculations of nickel oxide clusters (Ni_xO_y) were conducted to elucidate their bonding and optical properties. Four model clusters, i.e., Ni₆O¹⁰⁺, NiO₆^10-, Ni₆O₁₉^26-, and Ni₁₄O₁₉^10-, 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 Ni₆O₁₉^26- 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.

Citation Download Citation

Junichi Nagai "Molecular and optical properties of nickel oxide clusters", Proc. SPIE 4458, Solar and Switching Materials, (13 November 2001); https://doi.org/10.1117/12.448245

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