Ionization potentials and cohesive energies of silicon clusters from the semi-empirical total energy tight binding method

✍ Scribed by Chulsu Jo; Keeyung Lee

• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 86 KB
• Volume: 263
• Category: Article
• ISSN: 0375-9601
• DOI: 10.1016/s0375-9601(99)00741-0

✦ Synopsis

The ionization potentials and cohesive energies of small Si n s 2 ; 13 clusters have been calculated using the tight n binding method based on Anderson's formalism. The matrix elements were obtained from the Slater-Koster terms using the universal parameters of Harrison. The structures of clusters were determined by adopting the shapes determined by the Hartree Fock method and adjusting the bond lengths using the semi-empirical total energy scheme. The calculated results are in good agreement with other calculated results and the experiment.