Effect of ion-exchange on structural, electronic, and vibrational properties of the-O-Ti-O-Ti-O-quantum wires in ETS-10

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.