TY - JOUR
T1 - A grand unified model for liganded gold clusters
AU - Xu, Wen Wu
AU - Zhu, Beien
AU - Zeng, Xiao Cheng
AU - Gao, Yi
N1 - Funding Information:
W.W.X. is supported by National Natural Science Foundation of China (11504396). Y.G. is supported by the start-up funding from Shanghai Institute of Applied Physics, Chinese Academy of Sciences (Y290011011), National Natural Science Foundation of China (21273268, 11574340), 'Hundred People Project' from Chinese Academy of Sciences and CAS-Shanghai Science Research Center (CAS-SSRC-YJ-2015-01). B.Z. is supported by the development fund for Shanghai talents, Shanghai Natural Science Foundation of China (16ZR443200) and National Natural science foundation of China (11604357). X.C.Z. is supported by a grant from Nebraska Center for Energy Sciences Research and a Qian-ren B (One Thousand Talent Plan B) summer research fund from USTC, and by a State Key R&D Fund of China (2016YFA0200604) to USTC. The computational resources utilized in this research were provided by Shanghai Supercomputer Center, National Supercomputing Center in Tianjin and Shenzhen, special programme for applied research on super computation of the NSFC-Guangdong joint fund (the second phase) and NC3 computer facility in University of Nebraska-Lincoln.
Publisher Copyright:
© The Author(s) 2016.
PY - 2016/12/2
Y1 - 2016/12/2
N2 - A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three flavours (namely, bottom, middle and top) to represent three possible valence states. The composite particles in GUM are categorized into two groups: variants of triangular elementary block Au 3 (2e) and tetrahedral elementary block Au 4 (2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design.
AB - A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three flavours (namely, bottom, middle and top) to represent three possible valence states. The composite particles in GUM are categorized into two groups: variants of triangular elementary block Au 3 (2e) and tetrahedral elementary block Au 4 (2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design.
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U2 - 10.1038/ncomms13574
DO - 10.1038/ncomms13574
M3 - Article
C2 - 27910848
AN - SCOPUS:85000785437
VL - 7
JO - Nature Communications
JF - Nature Communications
SN - 2041-1723
M1 - 13574
ER -