Authors
A Sieck, D Porezag, Th Frauenheim, MR Pederson, K Jackson
Publication date
1997/12/1
Journal
Physical Review A
Volume
56
Issue
6
Pages
4890
Publisher
American Physical Society
Description
We have identified low-energy structures of silicon clusters with 9 to 14 atoms using a nonorthogonal tight-binding method (TB) based on density-functional theory (DF). We have further investigated the resulting structures with an accurate all-electron first-principles technique. The results for cohesive energies, cluster geometries, and highest occupied to lowest unoccupied molecular orbital (HOMO-LUMO) gaps show an overall good agreement between DF-TB and self-consistent-field (SCF) DF theory. For Si 9 and Si 14, we have found equilibrium structures, whereas for Si 11, Si 12, and Si 13, we present clusters with energies close to that of the corresponding ground-state structure recently proposed in the literature. The bonding scheme of clusters in this size range is different from the bulk tetrahedral symmetry. The most stable structures, characterized by low energies and large HOMO-LUMO gaps, have similar …
Total citations
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Scholar articles
A Sieck, D Porezag, T Frauenheim, MR Pederson… - Physical Review A, 1997