Issue 57, 2017, Issue in Progress

On AunAt clusters as potential astatine carriers

Abstract

To understand interactions between astatine atoms with gold clusters the AunAt and AunX clusters, n = 12 or 13, X = F, Cl, Br, and I, were calculated at the DFT level using basis sets with a quasi-relativistic pseudopotential and the D3 Grimme correction for the dispersion interactions. Among the studied clusters of various geometries, the interaction energy of At to the clusters is the smallest. Yet, consideration of the electron detachment from the X anion and generation of a H2 molecule and OH anion from water shows that the formation of the astatine gold clusters is favored.

Graphical abstract: On AunAt clusters as potential astatine carriers

Supplementary files

Article information

Article type
Paper
Submitted
09 May 2017
Accepted
13 Jul 2017
First published
20 Jul 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 35854-35857

On AunAt clusters as potential astatine carriers

S. Ostrowski, A. Majkowska-Pilip, A. Bilewicz and J. Cz. Dobrowolski, RSC Adv., 2017, 7, 35854 DOI: 10.1039/C7RA05224C

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