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Effect of ion-exchange on Structural, Electronic, and Vibrational Properties of the -O-Ti-O-Ti-O- Quantum Wires in ETS-10

Published online by Cambridge University Press:  19 August 2014

Mehmet Koç ,
Sezin Galioglu ,
Daniele Toffoli ,
Hande Üstünel  and
Burcu Akata
Mehmet Koç
Affiliation:
Micro and Nanotechnology Department, Middle East Technical University, 06800 Ankara, Turkey.
Sezin Galioglu
Affiliation:
Micro and Nanotechnology Department, Middle East Technical University, 06800 Ankara, Turkey.
Daniele Toffoli
Affiliation:
Micro and Nanotechnology Department, Middle East Technical University, 06800 Ankara, Turkey. Department of Chemistry, Middle East Technical University, 06800 Ankara, Turkey.
Hande Üstünel
Affiliation:
Micro and Nanotechnology Department, Middle East Technical University, 06800 Ankara, Turkey. Department of Physics, Middle East Technical University, 06800 Ankara, Turkey.
Burcu Akata
Affiliation:
Micro and Nanotechnology Department, Middle East Technical University, 06800 Ankara, Turkey. Central Laboratory, Middle East Technical University, 06800 Ankara, Turkey.
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Abstract

The exchange of the extra-framework Na+ ions in Engelhard titanosilicate (ETS-10) with Ag+ and Ru3+ has been investigated theoretically by means of density functional theory (DFT) and experimentally, with the aim of elucidating its effects on the structural, electronic and vibrational properties of the Ti-O-Ti quantum wire. A comparison of theoretical findings and experimental Raman data in the region of Ti-O-Ti stretching reveals that the introduction of the Ag+ ions preserves the integrity of the wire to a large extent while Ru3+ ions cause large-scale distortions along with some loss in crystallinity.

Keywords

zeolitesemiconductingelectronic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1704: Symposium QQ – Computationally Enabled Discoveries in Synthesis, Structure and Properties of Nanoscale Materials , 2014 , mrss14-1704-qq04-02
Copyright
Copyright © Materials Research Society 2014 

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References

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