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Atomically Precise Nanoclusters
I Nanocluster Synthesis and Structural Characterization
Chemical Synthesis and Physical Isolation of Metal Nanoclusters
Introduction
Synthesis Principles of Gold Nanoclusters
Isolation of Gold Nanoclusters
Fractionated Precipitation
Recrystallization
Solvent Extraction
Polyacrylamide Gel Electrophoresis
Size Exclusion Chromatography
High-Performance Liquid Chromatography
Separation of NCs depending on core sizes
Separation of NCs depending on the charge
Separation of doped NCs
Separation of NCs depending on the ligand composition
Separation of coordination isomer
Separation of enantiomers of intrinsically chiral NCs
Thin-Layer Chromatography
Other Separation Methods
Summary
Nanoparticles with Atomic Resolution: Synthesis and Stable Structures of Atomically Precise Gold Nanoclusters
Introduction
Atomically Precise Synthesis of Metal Nanoclusters
Size-Focusing Methodology
Ligand-Exchange-Induced Size/Structure Transformation
Synthesis and Structure Determination of Large Gold Nanoclusters
Icosahedral Structures
Decahedral Structures
Face-Centered Cubic Structures
Conclusions and Future Perspectives
Synthesis and Structure of Selenolate-Protected Metal Nanoclusters
Introduction
Synthetic Methods
Direct Synthesis
Ligand Exchange
Size Focusing
Structure of Selenolate-Capped Metal Clusters
Metal Nanocluster Protected by Full Selenolate Ligands
Metal Nanocluster Co-capped by Selenolate and Phosphine
Summary
Strategy for Structural Prediction of Thiolate-Protected Au Nanoclusters Based on Density Functional Theory
Introduction
Structural Predictions of RS-AuNPs
Unbiased Prediction Method
Biased Prediction Strategy for RS-AuNPs
Conclusion
II Electronic and Optical Properties of Nanoclusters
Toward Understanding the Structure of Gold Nanoclusters
Introduction
Theoretical Models of Structures of AuNCs
“Divide and Protect Model” Concept
Inherent Structure Rule
Superatom Complex (SAC) Model
Superatom Network (SAN) Model
Grand Unified Model (GUM)
Rethinking the Structure of Gold Nanoclusters with fcc-Based Kernel through GUM
Segregation of Sample AuNCs Based on GUM
Validation of Calculations
Bond Length and Bond Order
Conclusion
Optical Properties of Atomically Precise Gold Nanoclusters: Transition from Excitons to Plasmons
Introduction
Optical Properties of Small-Sized Gold Nanoclusters
Au25(SR)18 Nanoclusters
Single-Atom Effect on Optical Properties
Optical Properties of Large-Sized Gold Nanoclusters
Case of Au246(SR)80
Case of Au279(SR)84
Conclusions and Future Perspectives
Gold Nanoclusters with Atomic Precision: Optical Properties
Introduction
Optical Properties
Absorption Properties
Photoluminescence
Capping the gold core with different ligands
Tailoring core size and doping
Aggregation-induced emission
Nonlinear Optical Properties
Two-Photon Absorption/Emission
Second Harmonic Generation
Ultrafast Electron Dynamics
Metallic or nonmetallic state of gold nanoparticles
Electron and energy transfer
Optical Stability
Optical Rotation and Circular Dichroism (CD) of Gold Nanoclusters
Origin of Chirality of Gold Clusters
Optical Properties of Chiral Gold Clusters
Summary and Prospects
III Catalytic Application of Nanoclusters
Catalytic Application of Well-Defined Au Nanoparticles: Oxidation, Hydrogenation, and Coupling Reactions
Introduction
Homogeneous Catalysis
Hydrogenation of Aldehyde
Photo-oxidation
Heterogeneous Catalysis
Oxidation
CO oxidation
Photo-oxidation of amines to imines
Hydrogenation
Hydrogenation of aldehydes
Semihydrogenation
One-Pot Cascade Coupling
Conclusions
Catalytic Application of Atomically Precise Metal Nanoclusters as Heterogeneous Catalysts in Industrially Important Chemical Reactions
Introduction
Catalysis of Surface Active Sites
Selective Oxidation
Selective Hydrogenation
Other Catalytic Reactions
Catalysis of Non-surface Active Sites
Central Atom Doped by a Foreign Atom
Appearance and Disappearance of Central Atom
Density Functional Theory Studies for Catalysis of Atomically Precise Metal Clusters
Introduction
DFT-Related Methods for Cluster Catalysis
Determination of Atomistic Structures for Catalysts
Determining Electronic Structures for Catalysts
Predicting Spectra for Catalysts
Adiabatic and Non-adiabatic Molecular Dynamics
Transition State Theory and Microkinetics
Designing Factors for Atomically Precise Metal Cluster Catalysis from DFT Studies
Charge State of the Catalyst
Point Vacancy
Metal Cluster Surface
Roles of Protective Ligands
Structural Evolution of Catalyst
Conclusions and Future Perspectives
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