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|Title:||Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theory|
|Authors:||Zatsepin, D. A.|
Boukhvalov, D. W.
Zatsepin, A. F.
Kuznetsova, Y. A.
Mashkovtsev, M. A.
Rychkov, V. N.
Shur, V. Y.
Esin, A. A.
Kurmaev, E. Z.
Шур, В. Я.
|Citation:||Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theory / D. A. Zatsepin, D. W. Boukhvalov, A. F. Zatsepin, et al. — DOI 10.1016/j.apsusc.2017.12.086 // Applied Surface Science. — 2018. — Vol. 436. — P. 697-707.|
|Abstract:||The cubic (c) and monoclinic (m) polymorphs of Gd 2 O 3 were studied using the combined analysis of several materials science techniques – X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and photoluminescence (PL) spectroscopy. Density functional theory (DFT) based calculations for the samples under study were performed as well. The cubic phase of gadolinium oxide (c-Gd 2 O 3 ) synthesized using a precipitation method exhibits spheroidal-like nanoclusters with well-defined edges assembled from primary nanoparticles with an average size of 50 nm, whereas the monoclinic phase of gadolinium oxide (m-Gd 2 O 3 ) deposited using explosive pyrolysis has a denser structure compared with natural gadolinia. This phase also has a structure composed of three-dimensional complex agglomerates without clear-edged boundaries that are ∼21 nm in size plus a cubic phase admixture of only 2 at.% composed of primary edge-boundary nanoparticles ∼15 nm in size. These atomic features appear in the electronic structure as different defects ([Gd…O–OH] and [Gd…O–O]) and have dissimilar contributions to the charge-transfer processes among the appropriate electronic states with ambiguous contributions in the Gd 5р – O 2s core-like levels in the valence band structures. The origin of [Gd…O–OH] defects found by XPS was well-supported by PL analysis. The electronic and atomic structures of the synthesized gadolinias calculated using DFT were compared and discussed on the basis of the well-known joint OKT–van der Laan model, and good agreement was established. © 2017|
DENSITY FUNCTIONAL THEORY
SCANNING ELECTRON MICROSCOPY
X RAY DIFFRACTION
X RAY PHOTOELECTRON SPECTROSCOPY
CHARGE TRANSFER PROCESS
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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