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

Abstract

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.

Authors:
;
Publication Date:
Sponsoring Org.:
(US)
OSTI Identifier:
40230752
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 79; Journal Issue: 7; Other Information: DOI: 10.1063/1.1392305; Othernumber: APPLAB000079000007000934000001; 005133APL; PBD: 13 Aug 2001; Journal ID: ISSN 0003-6951
Publisher:
The American Physical Society
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BONDING; DIPOLE MOMENTS; ELECTRON TRANSFER; ERBIUM; FORECASTING; OXYGEN; PHYSICS; ROTATION; STABILIZATION

Citation Formats

Ishii, Masashi, and Komukai, Yasuo. Theoretical prediction of local distortion in an ErO{sub 6} cluster: Stabilization of a C{sub 4v} structure by a rack and pinion effect. United States: N. p., 2001. Web. doi:10.1063/1.1392305.
Ishii, Masashi, & Komukai, Yasuo. Theoretical prediction of local distortion in an ErO{sub 6} cluster: Stabilization of a C{sub 4v} structure by a rack and pinion effect. United States. https://doi.org/10.1063/1.1392305
Ishii, Masashi, and Komukai, Yasuo. Mon . "Theoretical prediction of local distortion in an ErO{sub 6} cluster: Stabilization of a C{sub 4v} structure by a rack and pinion effect". United States. https://doi.org/10.1063/1.1392305.
@article{osti_40230752,
title = {Theoretical prediction of local distortion in an ErO{sub 6} cluster: Stabilization of a C{sub 4v} structure by a rack and pinion effect},
author = {Ishii, Masashi and Komukai, Yasuo},
abstractNote = {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.},
doi = {10.1063/1.1392305},
url = {https://www.osti.gov/biblio/40230752}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 7,
volume = 79,
place = {United States},
year = {2001},
month = {8}
}