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Electronic and structural properties of Si10 cluster

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)189-200
Number of pages12
JournalJournal of Cluster Science
Volume1
Issue number2
DOIs
Publication statusPublished - Jun 1990
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

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.

ASJC Scopus subject areas

Keywords

  • Silicon clusters, tight-binding model