DFTB approach to multiply charged Aunq+ clusters
Résumé
This article corresponds to part II of a series about singly and multiply charged gold clusters. From their total energies in the size range n = 3 -20 and charge q = 0-4 determined in part I one of the series, it aims to present a Density Functional based Tight Binding approach of their stability/metastability versus atomization and fragmentation, as well as their ionization properties to different charge states. The present DFTB results are discussed with respect to previous theoretical or experimental investigations.
Domaines
Chimie théorique et/ou physique| Origine | Fichiers éditeurs autorisés sur une archive ouverte |
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