TY - JOUR
T1 - Au13(8e)
T2 - A secondary block for describing a special group of liganded gold clusters containing icosahedral Au13 motifs
AU - Xu, Wen Wu
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). 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 program 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:
© 2017 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - A grand unified model (GUM) has been proposed recently to understand structure anatomy and evolution of liganded gold clusters. In this work, besides the two types of elementary blocks (triangular Au3(2e) and tetrahedral Au4(2e)), we introduce a secondary block, namely, the icosahedral Au13 with 8e valence electrons, noted as Au13(8e). Using this secondary block, structural anatomy and evolution of a special group of liganded gold nanoclusters containing icosahedral Au13 motifs can be conveniently analyzed. In addition, a new ligand-protected cluster Au49(PR3)10(SR)15Cl2 is predicted to exhibit high chemical and thermal stability, suggesting likelihood of its synthesis in the laboratory.
AB - A grand unified model (GUM) has been proposed recently to understand structure anatomy and evolution of liganded gold clusters. In this work, besides the two types of elementary blocks (triangular Au3(2e) and tetrahedral Au4(2e)), we introduce a secondary block, namely, the icosahedral Au13 with 8e valence electrons, noted as Au13(8e). Using this secondary block, structural anatomy and evolution of a special group of liganded gold nanoclusters containing icosahedral Au13 motifs can be conveniently analyzed. In addition, a new ligand-protected cluster Au49(PR3)10(SR)15Cl2 is predicted to exhibit high chemical and thermal stability, suggesting likelihood of its synthesis in the laboratory.
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U2 - 10.1016/j.cplett.2017.03.001
DO - 10.1016/j.cplett.2017.03.001
M3 - Article
AN - SCOPUS:85014583641
SN - 0009-2614
VL - 675
SP - 35
EP - 39
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -