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Tailoring optical and photocatalytic properties by single-Ag-atom exchange in Au_(13)Ag_(12)(PPh_(3))_(10)C_(l8) nanoclusters

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Nano Research 2022年第4期15卷 2971-2976页

作者： Zhaoxian Qin Song Hu Wenhua Han Zhiwen Li Wen Wu Xu Jingjing Zhang Gao Li State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China Department of Physics School of Physical Science and TechnologyNingbo UniversityNingbo 315211China CAS Key Laboratory of Colloid Interface and Chemical ThermodynamicsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Precise mono-doping of metal atom into metal particles at a specific particle position(e.g.,the central site)in a highly controllable manner is still a challenge.In this work,we develop a highly controllable strategy for exchanging a single Ag atom into the central gold site of Au_(13)Ag_(12)(PPh_(3))_(10)C_(l8)(Ph=phenyl)nanoclusters.Interestingly,a“pigeon-pair”cluster of{[Au_(13)Ag_(12)(PPh_(3))_(10)C_(l8)]·[Au_(12)Ag_(13)(PPh_(3))_(10)C_(l8)]}^(2+)is obtained and confirmed by electrospray ionization mass spectrometry(ESI-MS),thermogravimetric analysis(TGA)and single crystal X-ray diffraction(SCXRD)analysis.The experimental results and density functional theory(DFT)calculations suggest that the single-metal-atom exchanging from[Au_(13)Ag_(12)(PPh_(3))_(10)C_(l8)]^(+)to[Au_(12)Ag_(13)(PPh_(3))_(10)C_(l8)]^(+)occurs at the central position through the side entry of theμ_(3)-bridging Cl atoms.Finally,the effects on the electronic structure and properties caused by the single-atom exchange at the central site are shown by the enhancement of fluorescence and catalytic activity in the photocatalytic oxidation of ethanol.

关键词： single atom exchange nanoclusters photoluminescence enhancement photocatalyst of ethanol alloy clusters

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Chiral structures and tunable magnetic moments in 3d transition metal doped Pt_6 clusters

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Chinese Physics B 2012年第9期21卷 215-223页

作者：张秀荣杨星丁迅雷 School of Mathematics and Physics Jiangsu University of Science and Technology School of Materials Science and Engineering Jiangsu University of Science and Technology Beijing National Laboratory for Molecular Sciences (BNLMS) State Key Laboratory for Structural Chemistry of Unstable and Stable Species Institute of Chemistry Chinese Academy of Sciences

The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 （M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn） are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of the highest occupied molecular orbital （HOMO） lowest unoccupied molecular orbital （LUMO） gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties.

关键词： alloy clusters chiral structure stability magnetic property

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Structures,stabilities,and magnetic properties of the Fe_nAu(n=1-12) clusters

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Chinese Physics B 2016年第6期25卷 179-190页

作者：吕瑾张江燕梁瑞瑞武海顺 School of Chemistry and Material Science Shanxi Normal University

The configurations,stabilities,electronic,and magnetic properties of FenAu（n = 1–12） clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation.The substitutional effects of Au in Fen＋1（n = 1,2,4,5,10–12） clusters are found in optimized structures which keep the similar frameworks with the most stable Fen＋1clusters.And the growth way for FenAu（n = 6–9） clusters is that the Au atom occupies a peripheral position of Fen cluster.The peaks appear respectively at n = 6 and 9 for Fen Au clusters and at n = 5 and 10 for Fen＋1clusters based on the size dependence of second-order difference of energy,implying that these clusters possess relatively high stabilities.The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic,and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fen Au cluster.Finally,the total magnetic moment is reduced by 3 μB for each of Fen Au clusters except n = 3,11,and 12 compared with for corresponding pure Fen＋1 clusters.

关键词： alloy clusters structures electronic properties magnetism

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