Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

Adem Tekin, Bernd Hartke*

*Bu çalışma için yazışmadan sorumlu yazar

Araştırma sonucu: ???type-name???Makalebilirkişi

46 Atıf (Scopus)

Özet

We have performed global parameter optimization of selected empirical potentials for silicon, resulting in improved performance for small to medium-sized silicon clusters, as judged by a comparison of globally optimized cluster structures to the structures accepted in the literature for the size range up to n = 10. Using global cluster structure optimizations with the resulting optimized model potential and ensuing local optimizations at the DFT level, we could find improved proposals for global minimum structures in the size region n = 10-16. This study confirms the applicability of our general global cluster optimization strategy for still larger silicon clusters.

Orijinal dilİngilizce
Sayfa (başlangıç-bitiş)503-509
Sayfa sayısı7
DergiPhysical Chemistry Chemical Physics
DOI'lar
Yayın durumuYayınlandı - 2004
Harici olarak yayınlandıEvet

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