Atomic Clusters with Unusual Structure, Bonding and Reactivity
Theoretical Approaches, Computational Assessment and Applications
- 1st Edition - October 10, 2022
- Editors: Pratim Kumar Chattaraj, Sudip Pan, Gabriel Merino
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 8 2 2 9 4 3 - 9
- eBook ISBN:9 7 8 - 0 - 1 2 - 8 2 3 1 0 1 - 2
Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approa… Read more
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.
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
Researchers in physical, theoretical, computational and materials chemistry across academia and industry who are interested in cluster chemistry and computational chemistry tools. Researchers working on green energy, low-temperature matrix isolation, and novel material development
Part 1: Introductory Information About Experimental and Theoretical Tools in Cluster Chemistry
1. Introduction to Cluster Chemistry
2. The Essence and Application of Global Minima Searching Code in Cluster Chemistry
3. Modern Experimental Techniques to Generate and Characterize Atomic Clusters
Part 2: Unusual Structural Diversity in Clusters
4. Clusters with Planar Tetracoordinate Carbon
5. Clusters with Planar Pentacoordinate Carbon and beyond
6. Boron Nanorotors in Cluster Chemistry
7. Boron Buckyball and Reactivityin Cluster Chemistry
8. Clusters with Ultrashort Bond Distance
9. Molecular Stars in Cluster Chemistry
10. Highly Symmetric Nanoclusters
11. Zwitterionic Clusters
12. Bimetallic Clusters: Effect of Doping on Stability and Reactivity
13. Inorganic Double-Helix in Cluster Chemistry
14. Nanowheels in Cluster Chemistry
15. Sandwiches and Inverse Sandwiches in Cluster Chemistry
Part 3: Reactivity and Application of Clusters
16. Clusters with Reactivity towards Noble Gas
17. Carbon Monoxide and Dinitrogen Fixation by Clusters
18. Clusters with Catalytic Property
19. Superalkali and Superhalogen Property of Clusters
20. Cluster Assisted Water-Splitting
21. Relativistic Effects Induced Reactivity in Gold Clusters
22. Hydrogen Storage Perspective of Clusters
1. Introduction to Cluster Chemistry
2. The Essence and Application of Global Minima Searching Code in Cluster Chemistry
3. Modern Experimental Techniques to Generate and Characterize Atomic Clusters
Part 2: Unusual Structural Diversity in Clusters
4. Clusters with Planar Tetracoordinate Carbon
5. Clusters with Planar Pentacoordinate Carbon and beyond
6. Boron Nanorotors in Cluster Chemistry
7. Boron Buckyball and Reactivityin Cluster Chemistry
8. Clusters with Ultrashort Bond Distance
9. Molecular Stars in Cluster Chemistry
10. Highly Symmetric Nanoclusters
11. Zwitterionic Clusters
12. Bimetallic Clusters: Effect of Doping on Stability and Reactivity
13. Inorganic Double-Helix in Cluster Chemistry
14. Nanowheels in Cluster Chemistry
15. Sandwiches and Inverse Sandwiches in Cluster Chemistry
Part 3: Reactivity and Application of Clusters
16. Clusters with Reactivity towards Noble Gas
17. Carbon Monoxide and Dinitrogen Fixation by Clusters
18. Clusters with Catalytic Property
19. Superalkali and Superhalogen Property of Clusters
20. Cluster Assisted Water-Splitting
21. Relativistic Effects Induced Reactivity in Gold Clusters
22. Hydrogen Storage Perspective of Clusters
- Edition: 1
- Published: October 10, 2022
- Language: English
PC
Pratim Kumar Chattaraj
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.
Affiliations and expertise
Institute Chair Professor, Indian Institute of Technology Kharagpur, Kharagpur, IndiaSP
Sudip Pan
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.
Affiliations and expertise
Professor, Nanjing Tech University, Nanjing, ChinaGM
Gabriel Merino
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.
Affiliations and expertise
Professor, Universidad de Merida, Merida, MexicoRead Atomic Clusters with Unusual Structure, Bonding and Reactivity on ScienceDirect