Chiral Ag23 nanocluster with open shell electronic structure and helical face-centered cubic framework

Chao Liu, Tao Li, Hadi Abroshan, Zhimin Li, Chen Zhang, Hyung J. Kim, Gao Li () and Rongchao Jin ()
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Chao Liu: Chinese Academy of Sciences
Tao Li: ShanghaiTech University
Hadi Abroshan: Carnegie Mellon University
Zhimin Li: Chinese Academy of Sciences
Chen Zhang: University of Missouri-Columbia
Hyung J. Kim: Carnegie Mellon University
Gao Li: Chinese Academy of Sciences
Rongchao Jin: Carnegie Mellon University

Nature Communications, 2018, vol. 9, issue 1, 1-6

Abstract: Abstract We report the synthesis and crystal structure of a nanocluster composed of 23 silver atoms capped by 8 phosphine and 18 phenylethanethiolate ligands. X-ray crystallographic analysis reveals that the kernel of the Ag nanocluster adopts a helical face-centered cubic structure with C2 symmetry. The thiolate ligands show two binding patterns with the surface Ag atoms: tri- and tetra-podal types. The tetra-coordination mode of thiolate has not been found in previous Ag nanoclusters. No counter ion (e.g., Na+ and NO3−) is found in the single-crystal and the absence of such ions is also confirmed by X-ray photoelectron spectroscopy analysis, indicating electrical neutrality of the nanocluster. Interestingly, the nanocluster has an open shell electronic structure (i.e., 23(Ag 5s1)–18(SR) = 5e), as confirmed by electron paramagnetic resonance spectroscopy. Time-dependent density functional theory calculations are performed to correlate the structure and optical absorption/emission spectra of the Ag nanocluster.

Date: 2018
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DOI: 10.1038/s41467-018-03136-9

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