DFT-Based Studies On Atomic Clusters explores the structures, properties, and applications of a variety of atomic clusters using density functional theory (DFT) methods to offer a simple and comprehensive explanation of the subject. The book is organized into seven chapters. Chapter 1 introduces atomic clusters and provides a quick survey of density functional theory and its role in the study of atomic clusters. Chapter 2 discusses the optimization of atomic clusters using various algorithms. Chapters 3, 4, and 5 cover the applications of DFT methods on chemical interactions involving metal complexes and ions. Chapter 6 is devoted exclusively to molecular clusters for completeness. Chapter 7 concludes the book and provides a perspective on future directions on the subject. Theoretical and practical concepts of DFT methods of the book are systematically and concisely presented with the help of clear language. Several illustrations in the form of graphics and tables are included for the benefit of readers. This reference is intended as a guide for advanced graduate and doctorate level scholars, postdoctoral researchers, and faculty members who are required to understand the application of density functional theory for explaining the properties of atomic clusters as part of foundational coursework or supplementary reading. Cover Half Title DFT-Based Studies On Atomic Clusters Copyright End User License Agreement Contents Foreword Preface 1. Atomic Clusters: An Introduction 1.1. INTRODUCTION 1.2. CLUSTERS, MOLECULES AND NANOPARTICLES 1.2.1. Types of Clusters 1.2.1.1. Metallic Clusters 1.2.1.2. Covalent Clusters 1.2.1.3. Ionic Clusters 1.2.2. Properties of Clusters 1.2.2.1. Size Effect and Surface Phenomena 1.2.2.2. Variation in Properties with Size 1.3. WHY STUDY CLUSTERS? 1.4. HOW TO STUDY CLUSTERS? 1.4.1. Experimental Methods 1.4.2. Challenges in Experimental Studies 1.5. THEORETICAL METHODS 1.5.1. Ab initio Methods 1.5.2. Semi-empirical Methods 1.5.3. Molecular Mechanics Methods 1.5.4. Density Functional Theory 1.6. DFT FOR ATOMIC CLUSTERS 1.6.1. Accuracy of the DFT Method 1.6.2. How to Choose the DFT Method 1.6.3. How to Perform a DFT Study 1.6.3.1. Structure 1.6.3.2. Stability 1.6.3.3. Property SUMMARY REFERENCES 2. Structural Optimization of Atomic Clusters 2.1. INTRODUCTION 2.2. GRADIENT-BASED ALGORITHMS 2.2.1. Newton−Raphson Method 2.2.2. Steepest Descent/Ascent Method 2.2.3. Newton’s Method 2.2.4. Berny Algorithm 2.3. GRADIENT-FREE ALGORITHMS 2.3.1. Genetic Algorithm 2.3.2. Particle Swarm Algorithm 2.3.3. Artificial bee Colony Algorithm 2.3.4. Firefly Algorithm 2.3.5. Simulated Annealing Algorithm 2.3.6. Basin Hopping Algorithm 2.3.7. Neural Network-based Algorithms 2.3.8. Other Gradient-free Algorithms SUMMARY REFERENCES 3. Adsorption of CO2 on Transition Metal-Doped Cu Clusters: A DFT Study 3.1. INTRODUCTION 3.2. COMPUTATIONAL DETAILS 3.3. RESULTS AND DISCUSSION SUMMARY FUNDING INFORMATION REFERENCES 4. DFT Studies on Intermediates for Sizeable Endohedral Metallofullerenes 4.1. INTRODUCTION 4.2. COMPUTATIONAL DETAILS 4.3. RESULTS AND DISCUSSION SUMMARY FUNDING INFORMATION REFERENCES 5. DFT Studies on Nucleic Acid Base (NAB)−M2/M22+ Complexes 5.1. INTRODUCTION 5.2. COMPUTATIONAL METHOD 5.3. RESULTS SUMMARY FUNDING INFORMATION REFERENCES 6. Molecular Clusters and Hydrogen Storage by Clusters of Alkaline Earth Metal Oxides 6.1. INTRODUCTION 6.2. ALKALINE EARTH METAL OXIDE CLUSTERS AND HYDROGEN STORAGE 6.2.1. Methodology 6.2.2. (BeO)N Clusters 6.2.3. (MgO)N Clusters 6.2.4. (CaO)N Clusters SUMMARY REFERENCES 7. Atomic Clusters: Conclusions, Prospects and Perspectives 7.1. INTRODUCTION 7.2. FUTURE PERSPECTIVES SUMMARY REFERENCES Subject Index Cover back
