✦ LIBER ✦

Ionic and covalent bonds in CeO2 crystal

✍ Scribed by Hirohide Nakamatsu; Takeshi Mukoyama; Hirohiko Adachi

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 333 KB
Volume: 247
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01185-7

No coin nor oath required. For personal study only.

✦ Synopsis

We have performed cluster calculations in a study of the bonding nature in the CeO 2 crystal using the relativistic discrete-variational X a method. The electron charge distribution of CeO 2 is compared with those of ZrO 2 and CaF 2. The charge density in the metal atomic region indicates stronger covalency for CeO 2 than that in Zr for ZrO 2. The repulsion between the metal and oxygen ionic cores is, however, strong and superior to the covalent interaction, and thus the ionic character determines the static bonding nature in the CeO 2 crystal. A population analysis shows that the mixed interaction due to the independent ionic and covalent contributions arises from the ionic Ce 5s, 5p and covalent Ce 4f, 5d orhitals which are proximate to each other in the bond region.

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