Zhao, J and Li, B and Jordan, KD and Yang, J and Petek, H
(2006)
Interplay between hydrogen bonding and electron solvation on hydrated Ti O2 (110).
Physical Review B - Condensed Matter and Materials Physics, 73 (19).
ISSN 1098-0121
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Abstract
We present density functional theory calculations of partially hydrated or "wet"-electron states on H2 O and H-covered Ti O2 (110) surfaces. Based on the investigation of different coverages and structures, we determine different patterns of hydrogen bonding for the chemisorbed H2 O and H on Ti O2 (110). We find that a network of dangling H atoms can stabilize photoexcited electrons, in so-called wet-electron states. The energies of the wet-electron states correlate closely with the number and configuration of the dangling H atoms. The effect of the adsorbate chemisorption on the surface charge distribution is also discussed. The calculated energies of the wet-electron states are in good agreement with those measured in two-photon photoemission experiments. © 2006 The American Physical Society.
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