Water adsorption on Ge (100): a computational study
Yazarlar (2)
Jan Paul
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Vacuum | ||
| Makale Dili | – | Basım Tarihi | 01-1991 |
| Cilt / Sayı / Sayfa | 42 / 4 / 313–319 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/0042207X9190044J | ||
| UAK Araştırma Alanları |
Dedektör Teknolojisi
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| Özet |
| Cluster calculations simulating water dissociation on Ge(100) are presented. We evaluate the electronic structure of molecular water and dissociation products (OH, O, H) in a LCAO-Xα scheme. Ge 3d core level shifts were approximated by the ionization potentials (IPs) of nonbonding a2 orbitals. Finally, we discuss the nomenclature of hydroxyl groups ligated to different adsorbents. The germanium-adsorbate atomic distance and not simply the perpendicular position above the first Ge(100) layer was found to be the most important chemisorption parameter. This illustrates the importance of directional bonding and contrasts adsorption on metals. Adsorption at open bridge sites will give significantly less perturbation than adsorption at terminal sites. Major perturbations at the former site require movement of substrate atoms to accommodate the necessary short Gesingle bondO distances. Our calculations suggest that … |
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