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1. AuB ₈ ⁻ : an Au–borozene complex

   https://doi.org/10.1039/D1CC07303F  

   Chen, Wei-Jia; Zhang, Yang-Yang; Li, Wan-Lu; Choi, Hyun Wook; Li, Jun; Wang, Lai-Sheng (March 2022, Chemical Communications)

   Photoelectron spectroscopy and quantum chemistry studies are used to investigate the structure and bonding of AuB 8 − . Global minimum sturctural searches show that AuB 8 − possesses a chair-like structure, which can be viewed as Au + bonded to the edge of the doubly-aromatic B 8 2− borozene, Au + [η 2 -B 8 2− ]. Chemical bonding analyses reveal that the AuB 8 − is a novel borozene complex with unique Au–borozene bonding. 

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2. A topological isomer of the Au ₂₅ (SR) ₁₈ ⁻ nanocluster

   https://doi.org/10.1039/D0CC03334K  

   Matus, María Francisca; Malola, Sami; Kinder Bonilla, Emily; Barngrover, Brian M.; Aikens, Christine M.; Häkkinen, Hannu (July 2020, Chemical Communications)

   null (Ed.)

   Energetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au 25 (SR) 18 − are discovered from extensive (80 ns) molecular dynamics (MD) simulations using the reactive molecular force field ReaxFF and confirmed by density functional theory (DFT). A particularly interesting isomer is found, which is topologically connected to the known crystal structure by a low-barrier collective rotation of the icosahedral Au 13 core. The isomerization takes place without breaking of any Au–S bonds. The predicted isomer is essentially iso-energetic with the known Au 25 (SR) 18 − structure, but has a distinctly different optical spectrum. It has a significantly larger collision cross-section as compared to that of the known structure, which suggests it could be detectable in gas phase ion-mobility mass spectrometry. 

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3. Quaternary Pavonites A _1+x Sn _2–x Bi _5+x S ₁₀ (A ⁺ = Li ⁺ , Na ⁺ ): Site Occupancy Disorder Defines Electronic Structure

   https://doi.org/10.1021/acs.inorgchem.7b03091  

   Khoury, Jason F.; Hao, Shiqiang; Stoumpos, Constantinos C.; Yao, Zhenpeng; Malliakas, Christos D.; Aydemir, Umut; Slade, Tyler J.; Snyder, G. Jeffrey; Wolverton, Chris; Kanatzidis, Mercouri G. (February 2018, Inorganic Chemistry)
4. Orbital competition of Mn ³⁺ and V ³⁺ ions in Mn _1+x V _2-x O ₄

   https://doi.org/10.1088/1361-648X/abd9a1  

   Jiao, J L; Zhang, H P; Huang, Q; Wang, W; Sinclair, R; Wang, G; Ren, Q; Lin, G T; Huq, A; Zhou, H D; et al (January 2021, Journal of Physics: Condensed Matter)

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5. [La(η ^x -B _x )La] ⁻ ( x = 7–9): a new class of inverse sandwich complexes

   https://doi.org/10.1039/c8sc05443f  

   Chen, Teng-Teng; Li, Wan-Lu; Li, Jun; Wang, Lai-Sheng (February 2019, Chemical Science)

   Despite the importance of bulk lanthanide borides, nanoclusters of lanthanide and boron have rarely been investigated. Here we show that lanthanide–boron binary clusters, La 2 B x − , can form a new class of inverse-sandwich complexes, [Ln(η x -B x )Ln] − ( x = 7–9). Joint experimental and theoretical studies reveal that the monocyclic B x rings in the inverse sandwiches display similar bonding, consisting of three delocalized σ and three delocalized π bonds. Such monocyclic boron rings do not exist for bare boron clusters, but they are stabilized by the sandwiching lanthanide atoms. An electron counting rule is proposed to predict the sizes of the B x ring that can form stable inverse sandwiches. A unique (d-p)δ bond is found to play important roles in the stability of all three inverse-sandwich complexes. 

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