Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions

S Biering*, A Hermann, WG Schmidt

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The adsorption of water molecules on a chlorine terminated Si(111) substrate is used as a model to analyze in detail the interaction between water and a hydrophilic surface by means of first-principles calculations. Possible initial adsorption configurations for single water molecules and the potential energy surface are studied. The water monomers are found to adsorb preferably on interstitial sites between surface chlorine atoms. The effect of the substrate on the rotational orientation of the molecule is very small. This is consistent with the computational results for a full termination layer of water on the surface which show that the long-range order of the water layer stems from intermolecular interactions rather than from substrate-induced ordering effects.

Original languageEnglish
Article number235429
Number of pages6
JournalPhysical review B
Volume73
Issue number23
DOIs
Publication statusPublished - Jun 2006

Keywords / Materials (for Non-textual outputs)

  • SURFACES
  • CL

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