Structures and electronic states of gadolinium oxide clusters

Kentaro Doi, Kiwamu Fujitani, Naoki Kadowaki, Koichi Nakamura, Akitomo Tachibana, Takeo Hattori

    Research output: Contribution to journalArticlepeer-review

    9 Citations (Scopus)

    Abstract

    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: GdOnclusters (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 Gd2O3 cubic crystal (Gd 4O1824-·8Q3+ and Gd 4O1926-·8Q3+), 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.

    Original languageEnglish
    Pages (from-to)6115-6123
    Number of pages9
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume44
    Issue number8
    DOIs
    Publication statusPublished - 2005 Aug 5

    Keywords

    • Ab initio calculations
    • Effective core potential
    • Electronic stress tensor density
    • Gadolinium oxide
    • Regional density functional theory

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

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