Surface model for ZnS thin films: ZnS clusters and chemisorption of ZnCl2 on ZnS surface

✍ Scribed by Marina Lindblad; Tapani A. Pakkanen

• Publisher: John Wiley and Sons
• Year: 1988
• Tongue: English
• Weight: 752 KB
• Volume: 9
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540090516

✦ Synopsis

Hartree-Fock valence calculations have been used to study small ZnlSy, (x, y = 1-13), clusters. The aim was to develop surface models for chemisorption processes on zinc sulfide. The calculations show that proper models should have closed ring systems with x = y. The description of the adsorption site is not very critical to the size of the cluster. The coordination to the nearest neighbors is more critical and must be described accurately. The electronic structure was shown to be localized and a minimal basis set treatment gives a qualitative picture of energy and electronic structure trends. Zinc chloride is calculated to chemisorb to a surface sulfur atom with an adsorption energy of 395 to 570 kJ/mol depencling on the size of the surface model and on the basis set of the valence orbitals. The adsorption geometry is found bent and virtually independent on the modelling parameters. The calculations predict free rotation of the adsorbate. The study suggests that calculations even at the simplest level are sufficient to give a qualitative picture of the zinc chloride adsorption on zinc sulfide.