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DFT-Based Studies on Atomic Clusters

  • Book

  • September 2024
  • Bentham Science Publishers Ltd
  • ID: 5999338

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.

Table of Contents

CONTENTS

FOREWORD

PREFACE

CHAPTER 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

CHAPTER 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

CHAPTER 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

CHAPTER 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

CHAPTER 5 DFT STUDIES ON NUCLEIC ACID BASE (NAB)-M2/M COMPLEXES
5.1. INTRODUCTION
5.2. COMPUTATIONAL METHOD
5.3. RESULTS

SUMMARY

FUNDING INFORMATION

REFERENCES

CHAPTER 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

CHAPTER 7 ATOMIC CLUSTERS: CONCLUSIONS, PROSPECTS AND PERSPECTIVES
7.1. INTRODUCTION
7.2. FUTURE PERSPECTIVES

SUMMARY

REFERENCES 22+

SUBJECT INDEX

Author

  • Ambrish Kumar Srivastava
  • Ruby Srivastava