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Phys Chem Chem Phys. 2012 Mar 21;14(11):3737-40. doi: 10.1039/c2cp24016e. Epub 2012 Feb 9.

On the structure of the Au18(SR)14 cluster.

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Instituto de Física, Universidad Nacional Autónoma de México, México DF, México.


First principles calculations are used for a systematic search of the lowest-energy (most-stable) structure of the recently synthesized Au(18)(SR)(14) cluster. A comparison of the calculated optical absorption and electronic circular dichroism spectra, which are highly sensitive to the cluster structure and chirality, with the experimental spectra of the glutathione-protected gold cluster, Au(18)(SG)(14), is used to discriminate between low-energy isomers of the Au(18)(SR)(14) (R = CH(3)) cluster. From the good agreement between calculated and measured spectra, it is predicted that the structure of the Au(18)(SR)(14) cluster consists of a prolate Au(8) core covered with two dimer (SR-Au-SR-Au-SR) and two trimer (SR-Au-SR-Au-SR-Au-SR) motifs. These results provide additional evidence on the existence of longer trimer motifs as protecting units of small thiolated gold clusters.


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