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Issue 57, 2017, Issue in Progress
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On AunAt clusters as potential astatine carriers

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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

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Publication details

The article was received on 09 May 2017, accepted on 13 Jul 2017 and first published on 20 Jul 2017


Article type: Paper
DOI: 10.1039/C7RA05224C
Citation: RSC Adv., 2017,7, 35854-35857
  • Open access: Creative Commons BY license
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    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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