Electronic and Structural Properties of Si10 Cluster
STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY
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Possible structures for Si10 cluster are considered using a tight- binding model and drawing on significant work done in the past. It is shown that the tight-binding parametrization, fitted to the bulk, is also valid for smaller systems. This model is found to essentially reproduce other published results, but requires much less effort than ab initio techniques, thus allowing the study of a wide variety of structures and their ions. However, unlike classical force field calculations, it yields information about the electronic structure of clusters. A new geometric structure for Si10 is found, which is not only of lowest energy, but which also matches the experimental photoelectron band gap and explains the experimental reactivity data. Because of the Jahn-Teller effect, the photoelectron spectrum is very sensitive to geometry. Also, ionization of the cluster alters the geometry slightly. Si10 cluster, Electronic properties, Structural properties, Tight-binding model, Silicon, Jahn-teller effect, Ionization.
- Inorganic Chemistry
- Atomic and Molecular Physics and Spectroscopy