[Au12(SR)6]2−, As Smaller 8-Electron Gold Nanocluster Retaining an SP3-Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations

Muñoz-Castro A.; Saillard J.-Y.

dc.contributor.author	Muñoz-Castro A.
dc.contributor.author	Saillard J.-Y.
dc.date.accessioned	2020-09-02T22:24:11Z
dc.date.available	2020-09-02T22:24:11Z
dc.date.issued	2018
dc.identifier	10.1002/cphc.201800088
dc.identifier.citation	19, 15, 1846-1851
dc.identifier.issn	14394235
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5532
dc.description	Exploring the versatility of atomically precise clusters is a relevant issue in the design of functional nanostructures. Superatomic clusters offer an ideal framework to gain further understanding of the different distinctive size-dependent physical and chemical properties. Here, we propose [Au12(SR)6]2− as a minimal 8-electron superatom related to the prototypical [Au25(SR)18]− cluster, depicting half of its core-mass (2.3 kDa vs 5.0 kDa). The [Au12(SMe)6]2− cluster fulfills a 1S2 1P6 electronic configuration, with a distorted tetrahedral Au8 core further viewed as an SP3-hybridized superatom. The distinctive optical properties show a blue-shift for the first relevant 1P→1D transition, in comparison to [Au25(SR)18]−. In addition, chiroptical activity is observed, denoting intrinsic core chirality. We expect that our results can shed light into the variation of the molecular properties according to the size-dependent properties, and serve as guidelines for further experimental exploration of minimal or ultrasmall nanoclusters. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.language.iso	en
dc.publisher	Wiley-VCH Verlag
dc.subject	computational chemistry
dc.subject	density functional calculations
dc.subject	gold
dc.subject	nanoclusters
dc.subject	superatoms
dc.title	[Au12(SR)6]2−, As Smaller 8-Electron Gold Nanocluster Retaining an SP3-Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations
dc.type	Article

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[Au12(SR)6]2−, As Smaller 8-Electron Gold Nanocluster Retaining an SP3-Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations

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