Atomic Clusters with Unusual Structure, Bonding and Reactivity

Theoretical Approaches, Computational Assessment and Applications

1st Edition - October 6, 2022
Imprint: Elsevier
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

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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.

Cover image
Title page
Table of Contents
Copyright
Contributors
Chapter 1: Describing chemical bonding in exotic systems through AdNDP analysis
Abstract
1: Introduction
2: Boron hydrides
3: Boron nanowheels
4: Summary
References
Chapter 2: Electron delocalization in clusters
Abstract
Acknowledgments
1: Introduction
2: Electron delocalization in flat clusters
3: Electron delocalization in (pseudo)spherical clusters
4: Conclusions
References
Chapter 3: Bimetallic clusters
Abstract
Acknowledgments
1: Introduction
2: Computational methods
3: Structural properties of bimetallic clusters
4: Conclusions
References
Chapter 4: Unusual bonding between second row main group elements
Abstract
1: Introduction
2: Low-valent state of main group elements
3: L → E ← L complexes
4: Debates on the bond representation
5: Summary
References
Chapter 5: Conceptual density functional theory and all metal aromaticity
Abstract
Acknowledgments
1: Introduction
2: History and descriptors of aromaticity
3: Aromaticity in the context of metallic systems
4: Conclusion
References
Chapter 6: Structural evolution, stability, and spectra of small silver and gold clusters: A view from the electron shell model
Abstract
1: Introduction
2: Equilibrium structures and growth mechanism
3: Thermodynamic stabilities
4: Phenomenological shell model (PSM)
5: Electronic absorption spectra
6: Concluding remarks
Funding information
References
Chapter 7: Optical response properties of some metal cluster supported host-guest systems
Abstract
1: Introduction
2: Computational details
3: Results and discussion
4: Conclusion
References
Chapter 8: Group III–V hexagonal pnictide clusters and their promise for graphene-like materials
Abstract
Acknowledgments
1: Introduction
2: Computational details
3: Benzene and its group III–V pnictide cluster analogues
4: Polymeric growth of benzene and its III–V analogues
5: Group III–V graphene-like materials from potential cluster units
6: Conclusions
References
Chapter 9: M(L)8 complexes (M = Ca, Sr, Ba; L = PH3, PF3, N2, CO): Act of an alkaline-earth metal as a conventional transition metal
Abstract
Acknowledgments
1: Introduction
2: Computational details
3: Structure and stability of M(L)8 complex
4: MOs and correlation diagram
5: Energy decomposition analysis
6: M(Bz)3: 20-electron complex
7: Conclusions
References
Chapter 10: Structures, reactivity, and properties of low ionization energy species doped fullerenes and their complexes with superhalogen
Abstract
Acknowledgments
Conflict of interests
1: Introduction
2: Computational techniques
3: Low IE species doped endofullerenes
4: Endofullerene-superhalogen complexes
5: Conclusions and perspectives
References
Chapter 11: Generation of global minimum energy structures of small molecular clusters using machine learning technique
Abstract
Acknowledgments
Conflict of interest
1: Introduction
2: Our proposed methodology and algorithm (parallel implementation)
3: Computational details
4: Experimental setup
5: Results and discussion
6: Conclusion
References
Chapter 12: Studies on hydrogen storage in molecules, cages, clusters, and materials: A DFT study
Abstract
Acknowledgments
1: Introduction
2: H-storage in various motifs—The road map representation
3: Conclusions
References
Chapter 13: A density functional theory study of H3+ and Li3+ clusters: Similar structures with different bonding, aromaticity, and reactivity properties
Abstract
Acknowledgments
1: Introduction
2: Methodology
3: Results and discussion
4: Conclusions
References
Chapter 14: Designing nanoclusters for catalytic activation of small molecules: A theoretical endeavor
Abstract
Acknowledgments
1: Introduction
2: N2 activation
3: H2 activation
4: Activation and reduction of CO2
5: Activation of O2 and oxidation of CO on Aun nanoclusters
6: H2O activation
7: C–X and C–H bonds activation
8: Summary and future outlook
References
Chapter 15: Molecular electrides: An overview of their structure, bonding, and reactivity
Abstract
Acknowledgments
Authors note
1: Introduction
2: Norms and conditions of being a molecular electride
3: Computational methodology
4: Examples of molecular electrides
5: Conclusion
References
Chapter 16: Hydrogen trapping potential of a few novel molecular clusters and ions
Abstract
Acknowledgments
1: Introduction
2: Theoretical background
3: Computational details
4: Atomic and molecular clusters
5: Ionic clusters
6: Conclusion
References
Chapter 17: Polarizability of atoms and atomic clusters
Abstract
Acknowledgments
1: Introduction
2: Basics of response properties and polarizability
3: DFT-based approach to calculation of polarizability
4: Polarizability of spherically symmetric systems: Atoms and atomic clusters within the jellium model
5: Chemical reactivity indices-based route to polarizability
6: Discussion on polarizability values of atomic clusters
7: Concluding remarks
References
Chapter 18: Advances in cluster bonding: Bridging superatomic building blocks via intercluster bonds
Abstract
Acknowledgments
1: Introduction
2: Intercluster bonding of gold clusters
3: Intercluster bonding of Zintl clusters
4: Extended networks
5: Conclusions
References
Chapter 19: Zintl cluster as a building block of superalkali, superhalogen, and superatom
Abstract
Acknowledgments
1: Introduction
2: Computational details
3: Zintl superalkali
4: Zintl superhalogens
5: Zintl superatom
6: Concluding remarks
References
Chapter 20: Metallic clusters for realizing planar hypercoordinate second-row main group elements and multiple bonded species
Abstract
Acknowledgment
1: Introduction
2: Planar hypercoordinate main group elements
3: Planar pentacoordinate nitrogen
4: Metal cluster supported multiple bonded second-row main group element
5: Conclusions and future aspects
References
Chapter 21: Planar hypercoordinate carbon
Abstract
Acknowledgments
1: Introduction
2: Planar tetracoordinate carbon (ptC)
3: Planar pentacoordinate carbon (ppC)
4: Planar hexacoordinate carbon (phC)
5: Higher coordinate carbon
6: Conclusion
References
Chapter 22: Transformation of nanoclusters without co-reagent
Abstract
1: Introduction
2: Co-reactant-free transformations
3: Perspectives and conclusions
References
Chapter 23: Application of frustrated Lewis pairs in small molecule activation and associated transformations
Abstract
1: Introduction
2: The chemistry of Lewis acids and bases
3: Identification of FLP reactivity
4: Mechanism of H2 activation by FLPs
5: Thermodynamics on H2 activation by FLP
6: Activation of other small molecules
7: Aromaticity-enhanced small molecule activation
8: Catalytic hydrogenation
9: Boron-ligand cooperation
10: Polymerization reaction
11: Summary and outlook
References
Chapter 24: Ligand-protected clusters
Abstract
1: Introduction
2: Representative examples of theoretical studies
3: Diphosphine-ligated gold clusters
4: Conclusion
References
Index

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, India

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, China

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, Mexico

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Atomic Clusters with Unusual Structure, Bonding and Reactivity

Theoretical Approaches, Computational Assessment and Applications

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Pratim Kumar Chattaraj

Sudip Pan

Gabriel Merino

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