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WIREs Comput Mol Sci
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Thiolate‐protected gold nanoclusters: structural prediction and the understandings of electronic stability from first principles simulations

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Thiolate‐protected gold nanoclusters (RS‐AuNCs) have aroused intensive research interests in field of nanoscience since the breakthroughs in structural determination of Au102(SR)44, Au25(SR)18 , and Au38(SR)24 achieved by both theory and experiment. To date, single crystal structures of about 20 thiolate‐protected gold nanoclusters had been successfully resolved. The analysis on the structural patterns of the high symmetric cores and the types and numbers of the protecting ligand motifs in these nanoclusters provides deep insight into the inherent structural rule. On this basis, the developed conceptual models not only rationalize the known structures, but also help to predict new ones. Given that the synthesis and crystallization of RS‐AuNCs in experiment still remain challenging, theoretical calculations based on density functional theory play a crucial role in structural prediction. Herein, three developed conceptual models for explaining electronic stability and the recent progress of structural prediction through first principles simulations are highlighted. As more atomically precise structures of RS‐AuNCs being determined, further understanding of the structure–property relationships is expected to achieve and boost practical applications of metal nanoclusters. WIREs Comput Mol Sci 2017, 7:e1315. doi: 10.1002/wcms.1315

Illustration of the force‐field based divide‐and‐protect approach. [Reprinted (adapted) with permission from Ref . Copyright 2012 American Chemical Society]
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(Upper) Optimized model for Au130(SH)50 nanocluster. Reprinted (adapted) with permission from Ref . Copyright 2013 American Chemical Society. (Lower) Comparison of the Au130(p‐MBT)50 structure and Au133(p‐TBBT)52 structure. [Reprinted (adapted) with permission from Ref . Copyright 2015 American Chemical Society]
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Atomic structures of (a) Au24(SR)20 and (b) Au24(SeR)20. Yellow, red, and purple colors stand for gold, S, and Se atoms. RCH3 groups are not shown for simplicity. [Reprinted (adapted) with permission from Ref . Copyright 2015 American Chemical Society]
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Structures of Jiang's isomer (upper) and Tlahuice‐Flores's isomer (lower) of the Au15(SR)13 with interlocked oligomer motifs. At right are their respective mirror images. Orange, yellow, and red colors stand for gold(core), gold(motif), and S atoms. RCH3 groups are not shown for simplicity. Reproduced from Ref with permission from the PCCP Owner Societies.
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(Left, a/b) The theoretically predicted Au44(SR)28 structural models. Reprinted (adapted) with permission from Ref . Copyright 2013 American Chemical Society. (right) The experimentally determined structure of Au44(SR)28. Reprinted (adapted) with permission from Ref . Copyright 2016 American Chemical Society. Yellow and red colors stand for gold and S atoms, purple for gold adatoms. R groups are not shown for clarity.
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The application of the united cluster approach to gold clusters. The molecular orbitals of the separated nanoclusters are shown on the right and those of united nanocluster on the left. [Reprinted (adapted) with permission from Ref . Copyright 2015 The Royal Society of Chemistry]
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(a) Superatomic orbitals in Au26 10+ core. (b) Adaptive natural density partitioning analysis of Auz+ cores in Au44(SR)28, Au36(SR)24, and Au28(SR)20. ON denotes the occupation number of the 4c‐2e bond. Polyhedron denotes the superatom Au4 unit. [Reprinted (adapted) with permission from Ref . Copyright 2013 American Chemical Society]
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(a) The reported Au m (SR) n nanoclusters with different m and n. *The nanocluster structure is neither resolved by experiments nor explored by theory. (b) Structures of various Au‐cores in different Au m (SR) n nanoclusters. The core‐structures surrounded by dash frame are theoretical models. Polyhedron denotes the superatom Au4 unit.
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