Covalent bonding in heavy metal oxides
Journal Article
·
· Journal of Chemical Physics
- Univ. of North Texas, Denton, TX (United States). Center for Advanced Scientific Computing and Modeling (CASCaM) and Dept. of Chemistry
- Consultant, Austin, TX (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Novel theoretical methods were used in this work to quantify the magnitude and the energetic contributions of 4f/5f-O2p and 5d/6d-O2p interactions to covalent bonding in lanthanide and actinide oxides. Although many analyses have neglected the involvement of the frontier d orbitals, the present study shows that f and d covalency are of comparable importance. Two trends are identified. As is expected, the covalent mixing is larger when the nominal oxidation state is higher. More subtly, the importance of the nf covalent mixing decreases sharply relative to (n+1)d as the nf occupation increases. Atomic properties of the metal cations that drive these trends are identified.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- Grant/Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1372960
- Report Number(s):
- PNNL-SA-123570; KC0302060
- Journal Information:
- Journal of Chemical Physics, Vol. 146, Issue 13; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 23 works
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