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Revisit the Structure of Au20(SCH2CH2Ph)16 Cluster: A Cubic Nanocrystal like Gold Kernel


The coinage metal clusters stabilized by organic ligands such as phosphine or organothiolate are well known to possess multi-twinned gold cores and the face-centered-cubic (fcc) metal atom packing was unstable until the cluster size reached certain threshold. In this work, we searched the smallest size gold nanocrystal protected by the thiolate ligands by means of a crystal facet cleavage (CFC) method. Starting from the nanocrystal like Au28(SR)20 cluster, after cleaving two different crystal facets and patching the ligand shells, we obtained five nanocrystal like Au20(SR)16 isomers. These fcc-structure Au20 clusters are quite different from the non-fcc Au20(SPh-tBu)16. The latter has the total structure been determined by the single X-ray diffractions. By employing the dispersion correction density functional theory (DFT-D) calculations and considering the ligand effects, we found that the fcc-structured Au20(SR)16 isomers have comparable or even lower energies to the non-fcc structure found in Au20(SPh-tBu)16. Furthermore, the calculation of optical absorption spectra based on the predicted fcc isomers indicated that the cubic nanocrystal like isomer structure is a good candidate to understand the structure of Au20(SCH2CH2Ph)16 cluster.

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Publication details

The article was received on 03 Feb 2018, accepted on 07 May 2018 and first published on 09 May 2018

Article type: Communication
DOI: 10.1039/C8NR00995C
Citation: Nanoscale, 2018, Accepted Manuscript
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    Revisit the Structure of Au20(SCH2CH2Ph)16 Cluster: A Cubic Nanocrystal like Gold Kernel

    P. Wang, X. Sun, X. Liu, L. Xiong, Z. Ma, Y. Wang and Y. Pei, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C8NR00995C

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