### 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: 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-}·8Q^{3+} and Gd _{4}O_{19}^{26-}·8Q^{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.

Original language | English |
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Pages (from-to) | 6115-6123 |

Number of pages | 9 |

Journal | Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers |

Volume | 44 |

Issue number | 8 |

DOIs | |

Publication status | Published - 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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## Cite this

*Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers*,

*44*(8), 6115-6123. https://doi.org/10.1143/JJAP.44.6115