Article
Chemistry, Physical
Goonay Yousefalizadeh, Kevin G. Stamplecoskie
Summary: This study investigates the excited state dynamics of superatom clusters composed of gold, silver, or their alloys, showing significant differences despite similar structures. State-resolved excited state behavior of gold clusters is greatly influenced by metal composition, while silver analogs exhibit less pronounced effects, resulting in diversity in excited state energy, relaxation dynamics, and photophysical properties.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Zhongyu Liu, Meng Zhou, Lianshun Luo, Yitong Wang, Ellen Kahng, Rongchao Jin
Summary: Research on the photoluminescence (PL) of classic Au-25(SR)(18) and its doped nanoclusters (NCs) has left many questions unanswered due to complex electron dynamics. This study focuses on the homogold Au-25 and doped NCs, as well as Ag-25 and doped ones, to understand the influencing factors and elucidate the PL mechanism. The strong electron-vibration coupling in Au-25 leads to weak PL, while Cd or Hg doping strengthens the coupling with staple vibrations but reduces the coupling with core breathing and quadrupolar modes. On the other hand, weaker electron-vibration coupling in Ag-25 results in higher PL, and Au doping further enhances the radiative rate and suppresses nonradiative decay rate in AuAg24. However, excessive Au doping triggers strong electron-vibration coupling, counteracting the radiative enhancement effect.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Zhen Lei, Jiao-Jiao Li, Zi-Ang Nan, Zhan-Guo Jiang, Quan-Ming Wang
Summary: The study introduces a novel cluster to cluster approach for assembling gold nanoclusters using preformed atomically precise Au-13 precursors, successfully synthesizing the well-known [Au-25(SR)(18)](-) magic cluster at high yield (overall yield close to 100%) and large scale (gram-scale based on gold). This method can be extended to the high-yield and large-scale synthesis of other metal nanoclusters.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Praveen N. Gunawardene, Julia Martin, Jonathan M. Wong, Zhifeng Ding, John F. Corrigan, Mark S. Workentin
Summary: In this study, we synthesized the o, m, and p regioisomeric forms of the anionic azide-functionalized [Au-25(SCH2CH2-C6H4-N-3)(18)](1-) platform to fine-tune the structure-property correlations of thiolate-protected gold nanoclusters through post-assembly surface modifications. These regioisomers can undergo cluster-surface strain-promoted alkyne-azide cycloaddition (CS-SPAAC) chemistry with complementary strained-alkynes. It was found that the electrochemical properties of the clusters appear to be correlated with the position of the azido group.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Nanoscience & Nanotechnology
Zhouhao Zhu, Hengcong Tao, Yingtang Zhou
Summary: The study investigates the activity of nanoscale catalysts for the hydrogenation of nitrobenzene to aniline. The results show that the Au single-atom catalyst exhibits excellent activity and the mechanism of the reaction is elucidated.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Stefan Knoppe, Alvaro Munoz-Castro
Summary: The study investigates the similarities between silver nanoclusters and gold nanoclusters, and finds gold-like behavior in silver analogues. The structural distortions mainly occur at the ligand-protected shell as the Ag/Au ratio increases in the Au25-xAgx(SH)18- clusters. The calculated optical spectrum shows the appearance of a plasmon-like peak in species with a doping ratio above 25%, where all the silver atoms are located within the M12 icosahedron.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Wenhua Han, Gang Wang, Pengye Liu, Wenliang Li, Wen Wu Xu
Summary: This paper predicts three new atomic structures of medium-sized thiolate-protected gold nanoclusters and explores the structural evolution rules underlying them. It is also found that these newly predicted gold nanoclusters have high stabilities.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Jiao Peng, Pu Wang, Bingxin Wang, Lin Xiong, Hengzhi Liu, Yong Pei, Xiao Cheng Zeng
Summary: By proposing an intermolecular association and decarboxylation mechanism, the experimental evidence of stepwise 2e(-) hopping in reductant-assisted thiolate-gold cluster synthesis is successfully understood. A total of 19 molecular-like reaction equations are deduced to comprehensively explore the atomic pathways of cluster-size evolution, revealing the role of CO in the 2e(-) hopping process.
Article
Chemistry, Multidisciplinary
Qinzhen Li, Baoyu Huang, Sha Yang, Hui Zhang, Jinsong Chai, Yong Pei, Manzhou Zhu
Summary: This study provides a deep insight into the origin and structural transition of gold nanoclusters from organometallic complexes. The research reveals that the evolution from organometallic complexes to nanoclusters is accompanied by a significant decrease in HOMO-LUMO gaps, and the formation of the first Au-Au bond is captured in the Au-13 nanocluster.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Chaoqiang Yan, Yanshuang Li, Endong Wang, Wen Wu Xu
Summary: Structural global searches with efficient algorithms have been widely used for studying molecules and clusters. However, determining the spatial conformation of thiolated gold nanoclusters (AuNCs) with code assistance has not been achieved due to the complex structural architecture of AuNCs, especially when only the chemical formula is known. This study successfully obtained the structure of the [Au-25(SR)(19)](0) cluster using minimal computations based on the grand unified model, and its reasonableness was verified through stability analysis and experimental absorption spectrum confirmation. The predicted [Au-25(SR)(19)](0) cluster, with a face-centered cubic kernel, has a considerably altered structure compared to the [Au-25(SR)(18)](-1) cluster. This study provides insights for decoding the chemical formulas of AuNCs and determining their spatial conformations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Pilar Carro, Luis Miguel Azofra, Tim Albrecht, Roberto C. Salvarezza, Evangelina Pensa
Summary: The stability and integrity of metal nanoclusters, specifically thiolate-capped gold nanoclusters, are influenced by core-cohesive and shell-binding energies. As the size increases, these energies counteract the substrate interaction, slowing down the disintegration process. These findings provide insights for enhancing stability of nanoclusters on solid-state devices, crucial for applications like catalysis and sensing.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Jayoti Roy, Biswajit Mondal, Gaurav Vishwakarma, Nonappa, Nishanthi Vasanthi Sridharan, Pattabiraman Krishnamurthi, Thalappil Pradeep
Summary: Reactions between nanoclusters and metal-oxide nanoparticles have been explored for the first time, resulting in the formation of alloy nanoclusters and self-assembled colloidal superstructures. The study demonstrates the possibility of extending interparticle reactions to a wide range of chemical systems.
Article
Chemistry, Inorganic & Nuclear
Jianyu Wei, Peter L. Rodriguez-Kessler, Jean-Francois Halet, Samia Kahlal, Jean-Yves Saillard, Alvaro Munoz-Castro
Summary: The development of atomically precise heteronuclear nanoclusters with protecting ligands is a growing area, allowing fine-tuning of properties by doping well-known homonuclear nanostructures. Doping Os into the classic [Au-13(dppe)(5)Cl-2](3+) cluster alters its electron configuration and optical behavior, showing potential for further exploration of stable doped species derived from the ligand-protected Au12Cl2 core.
INORGANIC CHEMISTRY
(2021)
Article
Physics, Atomic, Molecular & Chemical
Jie Kong, Yan-zhen Wu, Meng Zhou
Summary: Coherent vibrational dynamics of atomically precise gold nanoclusters were investigated using femtosecond time-resolved pump-probe spectroscopy. Strong coherent oscillations with specific frequencies were observed, originating from the metal core vibrations. The results provide valuable insights into the electron-vibration coupling of metal nanoclusters.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Tongxin Song, Zhen Yao, Guangjun Li, Xiao Cai, Xu Liu, Yang-Gang Wang, Weiping Ding, Yan Zhu
Summary: In this study, a heterodimeric gold cluster, Au-29(SR)(19), composed of two functional units fused by sharing four common Au atoms, is reported. One functional unit derived from the half structure of homodimeric Au(28)(SR)(20) cluster impacts catalytic reactivity, while the other functional unit composed of the half structure of homodimeric Au-30(SR)(18) cluster provides structural stability. The synergistic effect exhibited by this heterodimeric catalyst offers new insights into fundamental catalysis and the potential for improving catalytic properties.
Review
Chemistry, Physical
Alfredo Tlahuice-Flores, Alvaro Munoz-Castro
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
Article
Chemistry, Multidisciplinary
Pu Wang, Lin Xiong, Xiangxiang Sun, Zhongyun Ma, Yong Pei
Article
Chemistry, Physical
Jie Sun, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe
Article
Spectroscopy
Omar Palacios-Alvarez, Alfredo Tlahuice-Flores
JOURNAL OF RAMAN SPECTROSCOPY
(2019)
Article
Chemistry, Physical
Szymon Winczewski, Jaroslaw Rybicki
Article
Chemistry, Physical
A. Tlahuice-Flores
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Spectroscopy
M. G. Salas-Zepeda, Alfredo Tlahuice-Flores
JOURNAL OF RAMAN SPECTROSCOPY
(2019)
Article
Chemistry, Multidisciplinary
J. Abraham Morales-Vidales, S. Alejandro Sandoval Salazar, Jimena M. Jacobo-Fernandez, Alfredo Tlahuice-Flores
JOURNAL OF CHEMICAL EDUCATION
(2020)
Article
Chemistry, Physical
Pengye Liu, Wenhua Han, Mengke Zheng, Wenliang Li, Junfeng Ren, Alfredo Tlahuice-Flores, Wen Wu Xu
Summary: The new Au-15(SR)(13) nanocluster, featuring an Au-7(SR)(7) ring as a protection ligand, exhibits lower energy levels, a larger HOMO-LUMO gap, and high chemical stability. The proposed structure needs experimental confirmation despite discrepancies between calculated and experimental results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Spectroscopy
M. G. Salas-Zepeda, Alfredo Tlahuice-Flores
Summary: The study investigates the interaction between NO molecules and two P- and N-doped volleyballenes. The results show that [Sc20C48N12]([0,-1]) and [Sc20C48P12](-1) structures can break N-O bonds without an energy barrier. The N-doped structures can break up to six NO molecules. Additionally, the study determines that the N-O bond can be considered as broken when the distance is 1.39 angstrom.
JOURNAL OF RAMAN SPECTROSCOPY
(2023)
Article
Chemistry, Physical
C. Emilio Cardenas, A. Tlahuice-Flores
Summary: This study focuses on the structures of Au-11(SR)(9) and Au-13(SR)(11) thiolated gold clusters, highlighting the importance of the Au-3 unit in small clusters and the impact of different ligand types on cluster stability and properties. The results shed light on ligand effects on electronic, optical, and chiroptical properties, providing insights into the energetic preferences in these small-sized clusters. Additionally, discussions on IR/Raman, UV-vis, and CD spectra of the predicted new structures were carried out.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jimena M. Jacobo-Fernandez, A. Tlahuice-Flores
Summary: This manuscript presents a DFT-D study on neutral and charged Au-60 clusters, revealing differences in compactness among them. A polyhedral approach was used to analyze their structure in terms of tetrahedral and octahedral building blocks, alongside calculating their IR/Raman spectra for distinction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
A. Wing-Bocanegra, A. Tlahuice-Flores
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
R. Gonzalez-Gonzalez, M. G. Salas-Zepeda, A. Tlahuice-Flores
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Alfredo Tlahuice-Flores
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
