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Issue 45, 2015
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Au13−nAgn clusters: a remarkably simple trend

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The planar to three dimensional transition of Au13−nAgn clusters is investigated. To do so the low lying energy configurations for all possible concentrations (n values) are evaluated. Many thousands of possible conformations are examined. They are generated using the procedure developed by Rogan et al. in combination with the semi-empirical Gupta potential. A large fraction of these (the low lying energy ones) are minimized by means of Density Functional Theory (DFT) calculations. We employ the Tao, Perdew, Staroverov, and Scuseria (TPSS) meta-GGA functional and the Perdew, Burke and Ernzerhof (PBE) GGA functional, and compare their results. The effect of spin–orbit coupling is studied as well as the s–d hybridization. As usual in this context the results are functional-dependent. However, both functionals lead to agreement as far as trends are concerned, yielding just two relevant motifs, but their results differ quantitatively.

Graphical abstract: Au13−nAgn clusters: a remarkably simple trend

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The article was received on 21 Sep 2015, accepted on 22 Oct 2015 and first published on 23 Oct 2015

Article type: Paper
DOI: 10.1039/C5CP05664K
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Citation: Phys. Chem. Chem. Phys., 2015,17, 30492-30498
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    Au13−nAgn clusters: a remarkably simple trend

    F. Munoz, A. Varas, J. Rogan, J. A. Valdivia and M. Kiwi, Phys. Chem. Chem. Phys., 2015, 17, 30492
    DOI: 10.1039/C5CP05664K

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