Abstract
Local density total energy structural and electronic property studies using molecular cluster models with up to 98 atoms reveal that on coadsorption with O2: (i) K relaxes away from the Si surface with the KSi bond length increasing by ∼ 5% (and hence is more easily desorbed after catalytic oxidation); (ii) the O2 position and bond length are unchanged with the O2 more tightly bound to the Si surface (which explains the increased sticking coefficient); and (iii) additional charge transfer from K to the O2 antibonding orbitals and reduced O2 vibrational frequency (which help promote dissociation).
| Original language | English |
|---|---|
| Pages (from-to) | L526-L530 |
| Journal | Surface Science |
| Volume | 239 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Dec 1 1990 |
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry
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Ye, L., Freeman, A. J., & Delley, B. (1990). Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1. Surface Science, 239(1-2), L526-L530. https://doi.org/10.1016/0039-6028(90)90610-K