DFTB approach to multiply charged Aunq+ clusters - Fédération de recherche « Matière et interactions »
Article Dans Une Revue Journal of Innovative Materials in Extreme Conditions Année : 2024

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.
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hal-04737008 , version 1 (15-10-2024)

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  • HAL Id : hal-04737008 , version 1

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Nathalie Tarrat, Mathias Rapacioli, Bishal Poudel, Fernand Spiegelman. DFTB approach to multiply charged Aunq+ clusters. Journal of Innovative Materials in Extreme Conditions, 2024, 5 (2), pp.115. ⟨hal-04737008⟩
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