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.