| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381990 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
- Two stable molecularly adsorbed modes of formaldehyde are observed on TiO2 (1Â 1Â 0).
- One perpendicular to the surface (1 1 0) plane and one tilted along the [11¯0] direction.
- The η1(O) tilt geometry is found to be more stable than the η1(O) straight geometry.
- For the tilted adsorption HOMO O2px, has considerable overlap with Ti 3d states.
- For the perpendicular adsorption HOMO-2, O 2pz, has the strongest overlap.
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Authors
J. M. R. Muir, H. Idriss,