A gold superatom with 10 electrons in Au13(PPh3)8(p-SC6H4CO2H)3 | Zendy

Shinjiro Takano | Zendy; Seiji Yamazoe | Zendy; Tatsuya Tsukuda | Zendy

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A gold superatom with 10 electrons in Au₁₃(PPh₃)₈(p-SC₆H₄CO₂H)₃

Author(s) -

Shinjiro Takano,

Seiji Yamazoe,

Tatsuya Tsukuda

Publication year - 2017

Publication title -

apl materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.571

H-Index - 60

ISSN - 2166-532X

DOI - 10.1063/1.4976018

Subject(s) - superatom , crystallography , materials science , density functional theory , electronic structure , spectroscopy , electron spectroscopy , single crystal , electron , x ray photoelectron spectroscopy , atomic physics , chemistry , computational chemistry , physics , nuclear magnetic resonance , quantum mechanics

The title compound Au13(PPh3)8(p-MBA)3 (1) was synthesized by chemical reduction of the neutral complex Au(PPh3)(p-MBA)(p-MBA = p-SC6H4CO2H). Single-crystal X-ray diffraction analysis of 1 showed that the Au11 core is protected by seven PPh3 ligands and an Au2(p-MBA)3(PPh3)1 assembled ligand. Optical spectroscopy indicated that the electronic structure of the Au11 core of 1 is significantly different from that of the conventional Au11 superatom with an electron configuration of (1S)2(1P)6. Density-functional theory calculations demonstrated that the Au11 core can be viewed as a non-rare-gas-like superatom with an electron configuration of (1S)2(1P)6(1D)2

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