Theoretical prediction of local distortion in an ErO{sub 6} cluster: Stabilization of a C{sub 4v} structure by a rack and pinion effect

Journal Article · Mon Aug 13 00:00:00 EDT 2001 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.1392305· OSTI ID:40230752

Ishii, Masashi; Komukai, Yasuo

As a possible atomic coordination of erbium dopants surrounded by oxygen, a molecular orbital calculation of an ErO{sub 6} cluster can predict a C{sub 4v} pseudo-octahedral structure with Er distortion of {approx}0.1 Aa from the octahedral center. It was found that bond alternation by a 'rack and pinion effect' can minimize the electron transfer from O{sup 2-} to Er{sup 3+} at this distortion range, resulting in stable ionic bonding; the rotation of an O 2p orbital due to Er 5d translation, similar to rack and pinion motion, forms a new O 2p--Er 5d bond, while a dipole moment induced by symmetrical degradation makes an O 2p--Er 6s bond unstable. {copyright} 2001 American Institute of Physics.

• Sponsoring Organization: (US)
• OSTI ID: 40230752
• Journal Information: Applied Physics Letters, Vol. 79, Issue 7; Other Information: DOI: 10.1063/1.1392305; Othernumber: APPLAB000079000007000934000001; 005133APL; PBD: 13 Aug 2001; ISSN 0003-6951
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BONDING
DIPOLE MOMENTS
ELECTRON TRANSFER
ERBIUM
FORECASTING
OXYGEN
PHYSICS
ROTATION
STABILIZATION