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Nano Research 2016年第3期9卷 622-632页

作者： Yang Gao Bo Wang Yanyu Lei boon k. teo Zhigang Wang Institute of Atomic and Molecular Physics Jilin University Changchun 130012 China Jilin Provincial k.y Laboratory of AppliedAtomic and Molecular Spectroscopy Jilin University Changchun 130012 China College of Chemistry and Molecular Engineering Peking University Beijing 100871 China College of Chemistry and Chemical Engineering Kiamen University Xiamen 361005 China Beijing Computational Science Research Center Beijing 100084 China

Actinide elements encaged in a superatomic cluster can exhibit unique properties due to their hyperactive valence electrons. Herein, the electronic and spectroscopic properties of Th@Au14 are predicted and compared with that of the isoelectronic entities [Ac@Au14]- and [Pa@Au14]＋ using density functional theory. The calculation results indicate that these clusters all adopt a closed- shell superatomic 18-electron configuration of the 1S21p61D10 Jellium state. The absorption spectrum of Th@Au14 can be interpreted by the Jelliumatic orbital model. In addition, calculated spectra of pyridine-Th@Au14 complexes in the blue laser band exhibit strong peak. attributable to charge transfer （CT） from the metal to the pyridine molecule. These charge-transfer bands lead to a resonant surface-enhanced Raman scattering （SERS） enhancement of -104. This work.suggests a basis for designing and synthesizing SERS substrate materials based on actinide-embedded gold superatom models.

关键词： actinide element DFT calculation gold nanoparticle superatomic orbital surface-enhanced Ramanscattering

Understanding Bonding Nature ofα-k.ggin Polyoxometalates[XW_(12)O_(40)]^(n−)(X=Al,Si,P,S):A Generalized Superatomic Perspective

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Energy & Environmental Materials 2024年第6期7卷 176-183页

作者： Rui Li Yulei Shi Famin Yu Rui Wang Haitao Yan boon k.teo Zhigang Wang Department of Physics Capital Normal UniversityBeijing 100048China k.y Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchun 130012China Institute of Atomic and Molecular Physics Jilin UniversityChangchun 130012China State k.y Laboratory for Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Institute of Theoretical Chemistry College of ChemistryJilin UniversityChangchun 130012China

α-k.ggin polyoxometalates(POMs)[XW_(12)O_(40)]^(n−)(X=Al,Si,P,S)are widely used in batteries owing to their remark.ble redox ***,the mechanism underlying the applications appears inconsistent with the widely accepted covalent bonding ***,first-principles calculations show that XW_(12)are core–shell structures composed of a shell and an XO_(4)^(n−)core,both are stabilized by covalent ***,owing to the presence of a substantial number of electrons in W_(12)O_(36)shell,the frontier molecular orbitals of XW_(12)are not only strongly delocalized but also exhibit superatomic properties with high-angular momentum electrons that do not conform to the Jellium *** analysis indicates that energetically high lying filled molecular orbitals(MOs)have reached unusually high-angular momentum characterized by quantum number k.or higher,allowing for the accommodation of numerous *** attribute confers strong electron acceptor ability and redox activity to XW_(12).Moreover,electrons added to XW_(12)still occupy the k.orbitals and will not cause rearrangement of the MOs,thereby maintaining the stability of these *** findings highlight the structure–activity relationship and provide a direction for tailor-made POMs with specific properties at atomic level.

关键词： first principles molecular orbital polyoxometalate redox activity superatom

Ultrafast Optical k.rr Effect of ConjugatedSilver Phenylacetylide Complex Oligomer

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Chinese Chemical Letters 1999年第9期10卷 793-794页

作者： Yi Hui XU Li LIN Jia Gang LUO boon k. teo Zong Ju XIA Ying Hua ZOU Hut Ying CHEN (1Department of Chemistry. University of Hinois at Chicago. Chicago. IL 60680. USA2Department of Physics. Mesoscopic Physics Laboratory. Pek.ng University,Beijing 1008713 Univ Illinois Dept Chem Chicago IL 60680 USA Beijing Univ Dept Phys Mesoscop Phys Lab Beijing 100871 Peoples R China Beijing Univ Dept Chem Inst Polymer Sci Beijing 100871 Peoples R China

Silver phenylacetylide oligomer was found to exhibit prominent third-order nonlinear optical property, with susceptibility chi((3)) of 2.4x10(-14) esu (10(-4) mol/L in 1:1 dimethyl sulfoxide/CHCl3 mixed solution) and second-order hyperpolarizability gamma of 5.18x10(-32) esu via heterodyned ultrafast optical k.rr effect measurement. It existed mainly as 1:1 complex oligomers and polymers as characterized by mass spectroscopy and elemental analysis etc.

关键词： silver phenylacetylide conjugated complex optical k.rr effect

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Chirality recognition in concerted proton transfer process for prismatic water clusters

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Nano Research 2016年第9期9卷 2782-2795页

作者： Bo Wang Wanrun Jiang Yang Gao boon k.teo Zhigang Wang Institute of Atomic and Molecular Physics Jilin UniversityChangchun 130012China Jilin Provincial k.y Laboratory of Applied Atomic and Molecular Spectroscopy(Jilin University) Changchun 130012China College of Chemistry and Molecular Engineering Peking UniversityBeijing 100871China College of Chemistry and Chemical Engineering Xiamen UniversityXiamen 361005China Beijing Computational Science Research Center Beijing 100084China

Proton transfer and chiral conversion via hydrogen bonds (HBs) are important processes in applications such as chiral recognition, enzymatic catalysis, and drug preparation. Herein, we investigate the chiral conversion and interlayer recognition, via concerted intralayer proton transfer (CIPT) processes, of small prismatic water clusters, in the form of bilayer n−membered water rings (BnWRs, n = 4, 5, 6). Density functional theory (DFT) calculations show that despite the small energy variations between the initial and final states of the clusters of less than 0.3 k.al·mol−1, the vibrational circular dichroism (VCD) spectrum provides clear chiral recognition peak. in the range of 3,000 to 3,500 cm−1. The vibrational modes in this region correspond to stretching of intralayer HBs, which produces strong signals in the infrared (IR) and Raman spectra. The electronic circular dichroism (ECD) spectrum also reveals obvious chiroptical characteristics. The molecular orbitals involved in the interlayer interaction are dominated by O 2p atomic orbitals; the energy of these orbitals increased by up to 0.1 eV as a result of the CIPT processes, indicating corresponding recognition between monolayer water clusters. In addition, isotopic substitution by deuterium in the BnWRs results in characteristic peak. in the VCD spectra that can be used as fingerprints in the identification of the chiral structures. Our findings provide new insights into the mechanism of chiral recognition in small prismatic water clusters at the atomic level as well as incentives for future experimental studies. [Figure not available: see fulltext.] © 2016, Tsinghua University Press and Springer-Verlag Berlin Heidelberg.

关键词： water cluster chirality proton transfer circular dichroism spectrum density functional theory calculation

Superatomic Aub clusters ligated by different N-heterocyclic carbenes and their ligand-dependent catalysis, photoluminescence, and proton sensitivity

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Nano Research 2020年第7期13卷 1908-1911页

作者： Hui Shen Sijin Xiang Zhen Xu Chen Liu Xihua Li Cunfa Sun Shuichao Lin boon k.teo Nanfeng Zheng State k.y Laboratory for Physical Chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy MaterialsNational&Local Joint Engineering Research Center of Preparation Technology of NanomaterialsCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China School of Pharmaceutical Science Xiamen UniversityXiamen 361002China

We report herein a class of superatomic AU13 clusters stabilized by different N-heterocyclic carbenes(NHCs).The clusters show diverse metal surface structures,properties and functions as exemplified by:(1)the first anionic AU13 cluster[Au1g(NHC-1)sBr6],which has bulk. NHC-1 ligands that lead to a rather open metal surface contributing to its high catalytic activity;(2)the tricationic cluster[Au13(NHC-2)sBr2]+which has bidentate,benzyl-rich NHC-2 ligands that mak. it ultra-stable and highly-luminescent,suitable for bio-imaging;and(3)by bearing two pyridyl groups on NHC-3,the dicationic cluster[Au:a(NHC-3)gClg]f+exhibits reversible and stable visible absorption and solubility responses to protonation/deprotonation cycles,mak.ng it a potential pH sensor(NHC-1=1,3-disopropylbenzimidazolin-ylidene;NHC-2=1,3-bis(1-benzyl-1H-benzimidazol-1-ium-yl)propane;NHC-3=1,3-bis(icolyI)benzimidazolin-ylidene).The study nicely demonstrates the importance of ligands in designing metal nanoclusters with desired functionalities.

关键词： carbene ligands gold nanocluster catalysis luminescenee Au13

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过渡金属银配体簇化合物的质谱分析

分析化学 2001年第3期29卷 280-282页

作者：胡长风欧阳荔彭嘉柔 Yihui Xu boon.k.teo Department of Chemistry!University of Illinoisat Chicago IL 60607.USA 北京大学医药卫生分析中心!北京100083

用基质辅助激光解吸电离飞行时间质谱 (MALDI TOF MS)测定含有过渡金属银配位的簇类化合物苯乙炔基银的结构及其聚合度 ,比较了线性 (linear)和反射 (reflectron)飞行时间质谱各自的特点 ,探讨了银10 7Ag、10 9Ag两种同位素在质谱中的... 详细信息

用基质辅助激光解吸电离飞行时间质谱 (MALDI TOF MS)测定含有过渡金属银配位的簇类化合物苯乙炔基银的结构及其聚合度 ,比较了线性 (linear)和反射 (reflectron)飞行时间质谱各自的特点 ,探讨了银10 7Ag、10 9Ag两种同位素在质谱中的贡献及其表现。

关键词：基质辅助激光解吸电离飞行时间质谱簇类化合物银同位素

Thiol-stabilized atomically precise, superatomic silver nanoparticles for catalysing cycloisomerization of alk.nyl amines

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National Science Review 2018年第5期5卷 694-702页

作者： Juanzhu Yan Jun Zhang Xumao Chen Sami Malola Bo Zhou Elli Selenius Xiaomin Zhang Peng Yuan Guocheng Deng k.nlong Liu Haifeng Su boon k.teo Hannu Hk.inen Lansun Zheng Nanfeng Zheng State k.y Laboratory for Physical Chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy Materialsand Engineering Research Center for Nano-Preparation Technology of Fujian ProvinceCollege of Chemistry and Chemical EngineeringXiamen University School of Materials and Chemical Engineering Anhui Jianzhu University Departments of Physics and Chemistry Nanoscience CenterUniversity of Jyvskyl

Both the electronic and surface structures of metal nanomaterials play critical roles in determining their chemical properties. However, the non-molecular nature of conventional nanoparticles mak.s it extremely challenging to understand the molecular mechanism behind many of their unique electronic and surface properties. In this work. we report the synthesis, molecular and electronic structures of an atomically precise nanoparticle, [Ag206 L72]~q(L = thiolate, halide; q = charge). With a four-shell Ag7@Ag32@Ag77@Ag90 Ino-decahedral structure having a nearly perfect D5hsymmetry, the metal core of the nanoparticle is co-stabilized by 68 thiolate and 4 halide ligands. Both electrochemistry and plasmonic absorption reveal the metallic nature of the nanoparticles, which is explained by density functional theory ***, the nanoparticle can be considered as a superatom, just short of a major electron shell closing of 138 electrons(q = –4). More importantly, many of ligands capping on the nanoparticle are labile due to their low-coordination modes, leading to high surface reactivity for catalysing the synthesis of indoles from 2-ethynylaniline derivatives. The results exemplify the power of the atomic-precision nanocluster approach to catalysis in probing reaction mechanisms and in revealing the interplay of heterogeneous reactivities,electronic and surface structural dynamics, thereby providing ways for optimization.

关键词： metal nanoclusters atomically precise nanoparticles nobel metal superatom nanocatalysis

Copper-hydride nanoclusters with enhanced stability by N- heterocyclic carbenes

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Nano Research 2021年第9期14卷 3303-3308页

作者： Hui Shen Lingzheng Wang Omar Lopez-Estrada Chengyi Hu Qingyuan Wu Dongxu Cao Sami Malola boon k.1} Hannu Hak.inen Nanfeng Zheng State k.y Laboratory for Physical Chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy MaterialsNational&Local Joint Engineering Research Center of Preparation Technology of NanomaterialsCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Departments of Physics and Chemistry Nanoscience CenterUniversity ofjyvdskyldFI-40014 JyvdskyldFinland

Copper-hydrides have been intensively studied for a long time due to their utilization in a variety of technologically important chemical ***,poor stability of the species severely hinders its isolation,storage and operation,which is worse for nano-sized *** report here an unprecedented strategy to access to ultrastable copper-hydride nanoclusters(NCs),namely,using bidentate N-heterocyclic carbenes as stabilizing ligands in addition to *** this work.a simple synthetic protocol was developed to synthesize the first large copper-hydride nanoclusters(NCs)stabilized by N-heterocyclic carbenes(NHCs).The NC,with the formula of Cu3i(RS)25(NHC)3H6(NHC=1,4-bis(1-benzyl-1 H-benzimidazol-1-ium-3-yl)butane,RS=4-fluorothiophenol),was fully characterized by high resolution Fourier transform ion cyclotron resonance mass spectrum,nuclear magnetic resonance,ultra-violet visible spectroscopy,density functional theory(DFT)calculations and single-crystal X-ray ***,the title cluster exhibits unprecedented Cu4 tetrahedron-based vertex-sharing(TBVS)superstructure(fusion of six Cu4 tetrahedra).Moreover,the ultrahigh thermal stability renders the cluster a model system to highlight the power of NHCs(even other carbenes)in controlling geometrical,electronic and surface structure of polyhydrido copper clusters.

关键词： metal clusters copper-hydride N-hetercxylic carbene stability superatom

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飞行时间质谱解析苯乙炔基银的聚合方式

质谱学报 1999年第3期20卷 63-64页

作者：胡长风 XUYihui boon.k.teo 欧阳荔彭嘉柔北京医科大学医药卫生分析中心北京100083 DepartmentofChemistry UniversityofIllinoisatChicapo

To study The MALDI-TOF- Mass Spectfometry of silver phenylacetylide in order to investigate The state of aggregation of The functionalized transition metal coordinated compounds including clusters and determine The degree of ploymerization of the Silver phenylacetylide. Methods: The silver phenylacetylides were analyzed by The method of MALDI-TOF-MS. Results: The main members of The silver phenylacetylide were tetramer and pentamer The degree of polymerization was found to be up to twelve. Conclusion: The polymerization series of The silver phenylacetylide are according to The formula: Mn= nM+ Ag, (n = 1.2.3... ).

关键词：苯乙炔基银聚苯乙炔基银聚合物聚合方式 MS

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