Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications

Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.

Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications.

• Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development
• Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters
• Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity

Pratim Kumar Chattaraj obtained his Ph.D. degree from the Indian Institute of Technology (IIT) Bombay (India) in 1988 under the supervision of Professor B. M. Deb. Currently he is an Institute Chair Professor in IIT Kharagpur (India). He is also a Distinguished Visiting Professor at IIT Bombay. He was a Research Associate at the University of North Carolina, Chapel Hill (USA) with Professor Robert G. Parr and also at the FAU, Erlangen‐Nürnberg (Germany) with Professor Paul v. R. Schleyer. He has been actively engaged in research in the areas of density functional theory, ab initio calculations, nonlinear dynamics, aromaticity in metal clusters, hydrogen storage, noble gas compounds, machine learning, chemical reactivity and quantum trajectories. He is a coauthor of more than 380 scientific publications.

Sudip Pan was born in West Bengal, India on 10th April, 1987. He received his master’s degree in chemistry from Vidyasagar University, India and obtained his Ph.D. degree from the Indian Institute of Technology Kharagpur, India, in 2016 under the supervision of Prof. Pratim K. Chattaraj. In the same year, he moved to work as a Postdoctoral Fellow at Cinvestav, Merida, Mexico, under Prof. Gabriel Merino. Toward the end of 2017, he moved to Nanjing Tech University, China, for another postdoctoral stay under Prof. Gernot Frenking and Prof. Lili Zhao where he is presently working. His research interests include the theoretical predictions of systems having unusual bonding and properties. He is a coauthor of more than 100 scientific publications.

Gabriel Merino was born in Puebla, Mexico, in 1975. He received his Ph.D. in 2003 under the supervision of Alberto Vela. After postdoctoral stages in TU Dresden (Thomas Heine and Gotthard Seifert) and Cornell University (Roald Hoffmann), he was Professor at Universidad de Guanajuato from 2005-2011. He became Professor in Centro de Investigación y de Estudios Avanzados (Cinvestav) in Mérida, Mexico in 2012. He is member of the Advisor Board of Chemical Science (RSC), ChemistrySelect (Wiley), and the International Journal of Quantum Chemistry (Wiley) and Associate Editor of RSC Advances (RSC). He obtained the Research Award from the Academia Mexicana de Ciencias (2012), the Marcos Moshinsky Award (2012), and the Walter Kohn Award (2018) by the International Center of Theoretical Physics. His research interests include nonclassical carbon and boron systems, aromaticity, and chemical bond.