DFTB approach to multiply charged Aunq+ clusters - Surfaces, Interfaces et Nano-Objets
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.
Fichier principal
Vignette du fichier
JIMEC_vol5_Issue2_Pages_115-124_part_2.pdf (1.39 Mo) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte
licence

Dates et versions

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

Licence

Identifiants

  • HAL Id : hal-04737008 , version 1

Citer

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⟩
0 Consultations
0 Téléchargements

Partager

More