Structures and Electronic States of Gadolinium Oxide Clusters

We have carried out ab initio quantum chemical calculations for gadolinium oxide clusters and clarified the most suitable combination of a theoretical method, basis sets, and effective core potentials for large systems of gadolinium oxides. We confirmed the reliability of our calculation by computin...

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Veröffentlicht in:Japanese Journal of Applied Physics 2005-08, Vol.44 (8R), p.6115
Hauptverfasser: Doi, Kentaro, Fujitani, Kiwamu, Kadowaki, Naoki, Nakamura, Koichi, Tachibana, Akitomo, Hattori, Takeo
Format: Artikel
Sprache:eng
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Zusammenfassung:We have carried out ab initio quantum chemical calculations for gadolinium oxide clusters and clarified the most suitable combination of a theoretical method, basis sets, and effective core potentials for large systems of gadolinium oxides. We confirmed the reliability of our calculation by computing the electronic state of GdO molecule whose bond length and binding energy are well known. In order to examine how the electronic states depend on the size of clusters, we calculated several cluster series: GdO n clusters ( n =2–4) with negative net charge, (GdO) n colinear and zigzag chain clusters ( n =1–4), (GdO) n square pillar clusters ( n =4,6,8), and large clusters based on the Gd 2 O 3 cubic crystal (Gd 4 O 18 24- ·8 Q 3+ and Gd 4 O 19 26- ·8 Q 3+ ), where Q denotes the point charge. New images of electronic stresses in the clusters can be visualized in terms of the electronic stress tensor density based on the regional density functional theory.
ISSN:0021-4922
1347-4065
DOI:10.1143/JJAP.44.6115