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 series of two papers reports the investigation of the properties of multiply charged gold clusters cations Aunq+ (n = 3 -20) up to charge q = 4. In the present part I of the study, a global exploration of their potential energy surface has been performed using a combination of parallel tempering molecular dynamics and quenches performed at the DFTB level. When increasing the charge of the clusters, their structure was found to evolve from a compact form to an elongated one, shifting the 2D/3D transition toward larger sizes. Such structure elongation is explained by the minimization of coulombic destabilization. In the further part II of this study, the stability of these low-energy isomers will be discussed, with a focus on the cluster's ionization and fragmentation.
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hal-04736986 , version 1 (15-10-2024)

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  • HAL Id : hal-04736986 , 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.106. ⟨hal-04736986⟩
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