Superatoms are a growing topic of interest in nanoscience, bringing the physics of electronic structure together with the chemistry of atomically precise clusters. They offer the prospect of materials design based on the targeted tunability of nanoscale building blocks, creating electronic materials that can be used as everything from catalysts to computing hardware.
This book is designed to be an introduction to the field, covering the history of the concept and related theoretical models from cluster physics. It provides an overview of modern theoretical techniques and presents a survey of recent literature, with particular emphasis on the utilization of these nanoscale building blocks.
It explores the jellium model, shell structure in nuclear physics, and the relationship of these to the solution of the Schrödinger equation for the atom. The subsequent extension into density functional theory enables multiple examples of recent literature studies to be used to demonstrate the key concepts.
This book is an ideal introduction for students looking to build bridges between cluster and condensed matter physics and the chemistry of superatoms, in particular at a graduate level.
Author(s): Nicola Gaston
Publisher: CRC Press
Year: 2023
Language: English
Pages: 113
City: Boca Raton
Cover
Half Title
Title Page
Copyright Page
Contents
Preface
CHAPTER 1: What Makes an Atom?
1.1. SUPERATOMS
1.2. THE SCHRÖDINGER EQUATION
1.2.1. The Many-Body Problem in Quantum Mechanics
1.2.2. Free Electrons in Three Dimensions
1.3. ATOMS
1.3.1. The Hydrogen Atom
1.3.2. The Helium Atom
1.3.3. Generalised Many-Electron Atoms
1.4. THE LIMITS OF THE PERIODIC TABLE
BIBLIOGRAPHY
CHAPTER 2: Electronic Shell Structure
2.1. METAL CLUSTERS
2.2. EXPERIMENTAL EVIDENCE OF MAGIC NUMBERS
2.3. THE EFFECTIVE POTENTIAL
2.3.1. Isotropic Potentials
2.3.2. Anharmonic and Aspherical Potentials
BIBLIOGRAPHY
CHAPTER 3: From the Jellium Model to Density Functional Theory
3.1. THE JELLIUM MODEL
3.2. NUMERICAL CALCULATIONS
3.2.1. The Variational Principle
3.3. THE PSEUDOPOTENTIAL MODEL
3.4. ELECTRONIC STRUCTURE CALCULATIONS FOR METAL CLUSTERS
3.4.1. The Influence of Lattice Structure
3.4.2. The Behaviour of Different Metals
3.5. DENSITY FUNCTIONAL THEORY
3.5.1. The Hohenberg-Kohn Theorems
3.5.2. The Kohn-Sham Equations
BIBLIOGRAPHY
CHAPTER 4: From Density Functional Theory to Properties
4.1. ANALYSIS TECHNIQUES FOR ELECTRONIC STRUCTURE OF SUPERATOMS
4.1.1. The Density of States
4.1.2. Spherical Harmonic Projection
4.2. THE PHYSICS OF THE EXCHANGE-CORRELATION FUNCTIONAL
4.3. FAMILIES OF FUNCTIONALS
4.4. BEYOND THE INDEPENDENT PARTICLE APPROXIMATION
BIBLIOGRAPHY
CHAPTER 5: Real Metal Clusters
5.1. MONOVALENT METALS
5.2. DIVALENT METALS
5.3. TRIVALENT METALS
5.3.1. Trivalent Metals with s2p1 Configurations
5.3.2. Trivalent Metals with s2d1 Configurations
5.4. TRANSITION METALS
BIBLIOGRAPHY
CHAPTER 6: Non-metal Superatoms
6.1. SUPERHALOGENS
6.2. SUPERALKALIS
BIBLIOGRAPHY
CHAPTER 7: Ligand Protected Metal Clusters
7.1. GOLD THIOLATE CLUSTERS
7.2. PHOSPHINE PROTECTED GOLD CLUSTERS
7.3. LIGAND PROTECTED ALUMINIUM AND GALLIUM CLUSTERS
7.3.1. The Role of the Ligand Shell
BIBLIOGRAPHY
CHAPTER 8: Beyond Simple Superatoms
8.1. TUNABLE SUPERATOMS
8.1.1. Magnetic Dopants
8.2. OPEN SHELL MAGNETIC SUPERATOMS
8.3. SUPERATOMIC MOLECULES
BIBLIOGRAPHY
CHAPTER 9: Superatomic Assemblies
9.1. EXPERIMENTAL EVIDENCE OF SUPERATOMIC ASSEMBLIES
9.2. THE BAND STRUCTURE OF SOLIDS
9.2.1. Crystal Structures
9.2.2. The Brillouin Zone
9.3. THE BAND STRUCTURE OF SUPERATOMIC ASSEMBLIES
9.4. ELECTRONIC PROPERTIES OF CLUSTER ASSEMBLIES
9.4.1. Boltzmann Theory: Application to Superatomic Solids
9.5. SUPERATOMIC CHARACTER IN THE SOLID STATE
9.6. SUMMARY
BIBLIOGRAPHY
Index
