Structures and Electronic States of Gadolinium Oxide Clusters

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: GdOn 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 Gd2O3 cubic crystal (Gd4O1824-·8Q3+ and Gd4O1926-·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.