期刊
NANOSCALE
卷 10, 期 22, 页码 10357-10364出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8nr00995c
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资金
- National Natural Science Foundation of China [21773201, 21373176, 21422305]
- project of innovation team of the ministry of education [IRT_17R90]
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 is unstable until the cluster size reaches a certain threshold. In this study, we searched for the smallest size gold nanocrystal protected by thiolate ligands by means of the crystal facet cleavage (CFC) method. Starting from the nanocrystal-like Au-28(SR)(20) cluster, after cleaving two different crystal facets and patching the ligand shells, we obtained five nanocrystal-like Au-20(SR)(16) isomers. These fcc-structured Au-20 clusters were quite different from non-fcc Au-20(SPh-tBu)(16); the latter's total structure was determined by single X-ray diffraction. By employing dispersion correction density functional theory (DFT-D) calculations and considering ligand effects, we found that fcc-structured Au-20(SR)(16) isomers had comparable or even lower energies when compared with the non-fcc structure found in Au-20(SPh-tBu)(16). Furthermore, the calculation of optical absorption spectra based on predicted fcc isomers indicated that the cubic nanocrystal-like isomer structure is a good candidate to understand the structure of the Au-20(SCH2CH2Ph)(16) cluster.
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