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The Stability and Optical Gap of Zinc Oxide Clusters (ZnO) n (n = 2–18)

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Abstract:

The stability and the optical band gap of the Zinc Oxide clusters (ZnO) n (n = 2–18) are investigated by using density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. The differences between the HOMO–LUMO gap (Δ h−l) and the optical gap (Δopt) are dramatic for small clusters (2 ≤ n ≤ 5). As the increasing of the cluster size, the differences become small. The results indicate that the stability and the optical gap are related to the sizes and symmetries of the clusters. Further, it is shown that the structures have much greater impact on the optical gap, there is the dipole-forbidden transition in the optical gap for high symmetric structures.

Keywords: OPTICAL GAP; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; ZINC OXIDE CLUSTERS

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2012.5129

Publication date: 2012-01-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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