DFT-Based Studies on Atomic Clusters E-Book

Ambrish Kumar Srivastava

• Herausgeber: Bentham Science Publishers
• Kategorie: Wissenschaft und neue Technologien
• Sprache: Englisch

Seitenzahl: 199

Veröffentlichungsjahr: 2024

Beschreibung

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.

Leseprobe

Table of Contents

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FOREWORD

PREFACE

Atomic Clusters: An Introduction

Abstract

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

Structural Optimization of Atomic Clusters

Abstract

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

Adsorption of CO2 on Transition Metal-Doped Cu Clusters: A DFT Study

Abstract

3.1. INTRODUCTIOn

3.2. COMPUTATIONAL DETAILS

3.3. RESULTS AND DISCUSSION

SUMMARY

Funding Information

References

DFT Studies on Intermediates for Sizeable Endohedral Metallofullerenes

Abstract

4.1. INTRODUCTION

4.2. COMPUTATIONAL DETAILS

4.3. RESULTS AND DISCUSSION

SUMMARY

Funding Information

REFERENCES

DFT Studies on Nucleic Acid Base (NAB)−M2/M22+ Complexes

Abstract

5.1. INTRODUCTION

5.2. COMPUTATIONAL METHOD

5.3. RESULTS

SUMMARY

Funding Information

REFERENCES

Molecular Clusters and Hydrogen Storage by Clusters of Alkaline Earth Metal Oxides

Abstract

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

Atomic Clusters: Conclusions, Prospects and Perspectives

Abstract

7.1. INTRODUCTION

7.2. FUTURE PERSPECTIVES

SUMMARY

References

DFT-Based Studies on Atomic Clusters

Authored by

Ambrish Kumar Srivastava

Department of Physics

Deen Dayal Upadhyaya Gorakhpur University

Gorakhpur, India

&

Ruby Srivastava

Bioinformatics Group, CSIR-Centre

for Cellular and Molecular Biology

Hyderabad, India

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FOREWORD

Atomic clusters are usually a bunch of atoms whose dimensions are in between a molecule and a bulk material. Presumably, their properties may be quite different as compared to bulk material. This makes them interesting to explore by experimental and theoretical methods. Despite several technological advances, there are several difficulties in experimental studies on atomic clusters. This is where theoretical methods play a pivotal role. Among various available methods, density functional theory (DFT) is quite popular due to its better compromise between computational cost and accuracy. This is the reason that the DFT-based methods are frequently used to study a variety of atomic clusters.

It gives me immense pleasure to write the foreword of this book. ‘DFT-based studies on atomic clusters’ provides a very important and contemporary account of the research on atomic clusters using popular DFT methods. The book is divided into seven chapters. The first chapter introduces atomic clusters and provides a quick survey of density functional theory and its role in the study of atomic clusters. The next chapter discusses the optimization of atomic clusters using various algorithms. The subsequent chapters cover the applications of DFT methods on different themes. An exclusive chapter on molecular clusters has also been included for completeness. The book is concluded in the last chapter, and some future directions are also mentioned. The contents of the book are systematically and concisely presented. Several illustrations in the form of graphics and tables are included for the convenience of readers. Overall, this book is very useful to Ph.D. students and young researchers, among others, who are interested in exploring a miraculous world of atomic clusters by means of density functional theory.

I wish you all the best.

January 10, 2023

Neeraj Misra Department of Physics University of Lucknow Lucknow, India

PREFACE

Atomic clusters are collections of a few to a few thousand atoms, which possess unusual structures and interesting properties. For instance, fullerene is an atomic cluster of 60 carbon atoms with a spherical ball structure. The clusters are formed by most of the elements of the periodic table. However, there are several challenges in the experimental observation of clusters. This is where theoretical methods come in, and density functional theory (DFT) is more popular among them. The basic idea of writing a book on atomic clusters comes from our previous Bentham book entitled “DFT-Based Studies on Bioactive Molecules”. Considering the increasing scope of theoretical studies, we studied several atomic clusters using various DFT methods. However, we always felt the need for a book dealing with atomic clusters and DFT methods.

This book entitled “DFT-Based Studies on Atomic Clusters” aims to fill a gap between DFT and atomic clusters. The book aims to introduce readers and researchers to the interesting world of atomic clusters, their properties, and their widespread scientific and technological applications explored by DFT. The book comprises seven chapters. The first chapter gives a background of atomic clusters, their types, and characteristics. It also provides some basics of DFT, its methods, and applications. After choosing an appropriate method, the very first step of a DFT study is geometry optimization. The second chapter discusses various optimization algorithms for local and global optimization of atomic clusters. The subsequent three chapters focus on the application of DFT on various transition metal-doped Cu clusters for CO2 adsorption, endohedral metallofullerenes and their intermediates, coinage metal dimers and their interactions with nucleic acid bases, respectively. These are followed by an exclusive chapter on molecular clusters with a particular emphasis on H2 adsorption by alkaline earth metal oxide clusters. The book is finally concluded in the last chapter, and some future perspectives are offered.

We are very thankful to Rabia Maqsood, manager of Bentham Books, for the support at every level and Prof. Neeraj Misra for writing the Foreword for this book.

Ambrish Kumar Srivastava Department of Physics Deen Dayal Upadhyaya Gorakhpur University Gorakhpur, India &Ruby Srivastava Bioinformatics Group, CSIR-Centre for Cellular and Molecular Biology Hyderabad, India

Atomic Clusters: An Introduction

Ambrish Kumar Srivastava,Ruby Srivastava

Abstract

An assembly of a few to thousands of atoms or molecules is referred to as a cluster. This chapter exclusively deals with atomic clusters and their classifications based on the nature of bonding and the number of constituents. The size effect, surface phenomena, and variation of properties with the size of atomic clusters have also been discussed. The difficulties in cluster experiments have been highlighted. Various theoretical methods to study the clusters have been mentioned, with the main focus on the density functional theory (DFT). The accuracy of various DFT methods and choosing appropriate methods have been particularly discussed. Finally, the way to perform DFT-based studies on clusters is also explored. This chapter provides a brief introduction to what the book is all about.

Keywords: Atomic clusters, Density functional theory, Fullerene, Size effect, Theoretical methods.