0000000000327057
AUTHOR
Maryam Sabooni Asre Hazer
Isomer dynamics of the [Au6(NHC-S)4]2+ nanocluster
The use of metal nanoclusters is strongly reliant on their size and configuration; hence, studying the potential isomers of a cluster is extremely beneficial in understanding their performance. In general, the prediction and identification of isomer structures and their properties can be challenging and computationally expensive. Our work describes an investigation to find local isomers for the previously experimentally characterized small gold cluster [Au6(NHC-S)4]2+ protected by bidentate mixed carbene-thiolate ligands. We employ the molecular dynamics simulation method where the interatomic forces are calculated from density functional theory. We find several isomers that are more stable…
NHC-Stabilized Au10 Nanoclusters and Their Conversion to Au25 Nanoclusters
Herein, we describe the synthesis of a toroidal Au10 cluster stabilized by N-heterocyclic carbene and halide ligands via reduction of the corresponding NHC−Au−X complexes (X = Cl, Br, I). The significant effect of the halide ligands on the formation, stability, and further conversions of these clusters is presented. While solutions of the chloride derivatives of Au10 show no change even upon heating, the bromide derivative readily undergoes conversion to form a biicosahedral Au25 cluster at room temperature. For the iodide derivative, the formation of a significant amount of Au25 was observed even upon the reduction of NHC−Au−I. The isolated bromide derivative of the Au25 cluster displays a…
Surface Coordination of Multiple Ligands Endows N‐Heterocyclic Carbene‐Stabilized Gold Nanoclusters with High Robustness and Surface Reactivity
Deciphering the molecular pictures of the multi-component and non-periodic organic-inorganic interlayer is a grand technical challenge. Here we show that the atomic arrangement of hybrid surface ligands on metal nanoparticles can be precisely quantified through comprehensive characterization of a novel gold cluster, Au 44 ( i Pr 2 -bimy) 9 (PA) 6 Br 8 , which features three types of ligands, namely, carbene (1,3-diisopropylbenzimidazolin-2-ylidene, i Pr 2 -bimy), alkynyl (phenylacetylide, PA), and halide (Br), respectively. The delicately balanced stereochemical effects and bonding capabilities of the three ligands give rise to peculiar geometrical and electronic structures. Remarkably, des…
Synthesis and properties of an Au6 cluster supported by a mixed N-heterocyclic carbene–thiolate ligand
The preparation of a novel Au6 cluster bearing a bidentate mixed carbene–thiolate ligand is presented. The length of linker between the central benzimidazole and thiolate has a strong effect on the formation of cluster products, with a C2 chain giving an Au6 cluster, while a C3 chain results in no evidence of cluster formation. Density functional theory analysis predicts a non-metallic cluster with a large HOMO–LUMO (3.2–3.6 eV) and optical gap.
CCDC 1998895: Experimental Crystal Structure Determination
Related Article: Hui Shen, Zhen Xu, Maryam Sabooni Asre Hazer, Qingyuan Wu, Jiang Peng, Ruixuan Qin, Sam Malola, Boon K. Teo, Hannu Häkkinen, Nanfeng Zheng|2020|Angew.Chem.,Int.Ed.|60|3752|doi:10.1002/anie.202013718
CCDC 1985367: Experimental Crystal Structure Determination
Related Article: Kirsi Salorinne, Renee W. Y. Man, Paul A. Lummis, Maryam Sabooni Asre Hazer, Sami Malola, Jacky C.-H. Yim, Alex J. Veinot, Wenxia Zhou, Hannu Häkkinen, Masakazu Nambo, Cathleen M. Crudden|2020|Chem.Commun.|56|6102|doi:10.1039/D0CC01482F
CCDC 1985364: Experimental Crystal Structure Determination
Related Article: Kirsi Salorinne, Renee W. Y. Man, Paul A. Lummis, Maryam Sabooni Asre Hazer, Sami Malola, Jacky C.-H. Yim, Alex J. Veinot, Wenxia Zhou, Hannu Häkkinen, Masakazu Nambo, Cathleen M. Crudden|2020|Chem.Commun.|56|6102|doi:10.1039/D0CC01482F