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.
1. Atomic Clusters with Unusual Structure, Bonding and Reactivity - p. i 2. Cover - p. i 3. Title Page - p. iii 4. Copyright - p. iv 5. Table of Contents - p. iv 6. Contributors - p. xi 7. Chapter 1 Describing chemical bonding in exotic systems through AdNDP analysis - p. 1 8. Chapter 2 Electron delocalization in clusters - p. 19 9. Chapter 3 Bimetallic clusters - p. 41 10. Chapter 4 Unusual bonding between second row main group elements - p. 61 11. Chapter 5 Conceptual density functional theory and all metal aromaticity - p. 87 12. Chapter 6 Structural evolution, stability, and spectra of small silver and gold clusters: A view from the electron shell model - p. 99 13. Chapter 7 Optical response properties of some metal cluster supported host-guest systems - p. 123 14. Chapter 8 Group III–V hexagonal pnictide clusters and their promise for graphene-like materials - p. 139 15. 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 - p. 157 16. Chapter 10 Structures, reactivity, and properties of low ionization energy species doped fullerenes and their complexes with superhalogen - p. 173 17. Chapter 11 Generation of global minimum energy structures of small molecular clusters using machine learning technique - p. 185 18. Chapter 12 Studies on hydrogen storage in molecules, cages, clusters, and materials: A DFT study - p. 213 19. Chapter 13 A density functional theory study of H3+ and Li3+ clusters: Similar structures with different bonding, aromaticity, and reactivity properties - p. 237 20. Chapter 14 Designing nanoclusters for catalytic activation of small molecules: A theoretical endeavor - p. 247 21. Chapter 15 Molecular electrides: An overview of their structure, bonding, and reactivity - p. 275 22. Chapter 16 Hydrogen trapping potential of a few novel molecular clusters and ions - p. 297 23. Chapter 17 Polarizability of atoms and atomic clusters - p. 313 24. Chapter 18 Advances in cluster bonding: Bridging superatomic building blocks via intercluster bonds - p. 321 25. Chapter 19 Zintl cluster as a building block of superalkali, superhalogen, and superatom - p. 333 26. Chapter 20 Metallic clusters for realizing planar hypercoordinate second-row main group elements and multiple bonded species - p. 345 27. Chapter 21 Planar hypercoordinate carbon - p. 357 28. Chapter 22 Transformation of nanoclusters without co-reagent - p. 373 29. Chapter 23 Application of frustrated Lewis pairs in small molecule activation and associated transformations - p. 387 30. Chapter 24 Ligand-protected clusters - p. 411 31. Index - p. 423
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.
1. Atomic Clusters with Unusual Structure, Bonding and Reactivity - p. i 2. Cover - p. i 3. Title Page - p. iii 4. Copyright - p. iv 5. Table of Contents - p. iv 6. Contributors - p. xi 7. Chapter 1 Describing chemical bonding in exotic systems through AdNDP analysis - p. 1 8. Chapter 2 Electron delocalization in clusters - p. 19 9. Chapter 3 Bimetallic clusters - p. 41 10. Chapter 4 Unusual bonding between second row main group elements - p. 61 11. Chapter 5 Conceptual density functional theory and all metal aromaticity - p. 87 12. Chapter 6 Structural evolution, stability, and spectra of small silver and gold clusters: A view from the electron shell model - p. 99 13. Chapter 7 Optical response properties of some metal cluster supported host-guest systems - p. 123 14. Chapter 8 Group III–V hexagonal pnictide clusters and their promise for graphene-like materials - p. 139 15. 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 - p. 157 16. Chapter 10 Structures, reactivity, and properties of low ionization energy species doped fullerenes and their complexes with superhalogen - p. 173 17. Chapter 11 Generation of global minimum energy structures of small molecular clusters using machine learning technique - p. 185 18. Chapter 12 Studies on hydrogen storage in molecules, cages, clusters, and materials: A DFT study - p. 213 19. Chapter 13 A density functional theory study of H3+ and Li3+ clusters: Similar structures with different bonding, aromaticity, and reactivity properties - p. 237 20. Chapter 14 Designing nanoclusters for catalytic activation of small molecules: A theoretical endeavor - p. 247 21. Chapter 15 Molecular electrides: An overview of their structure, bonding, and reactivity - p. 275 22. Chapter 16 Hydrogen trapping potential of a few novel molecular clusters and ions - p. 297 23. Chapter 17 Polarizability of atoms and atomic clusters - p. 313 24. Chapter 18 Advances in cluster bonding: Bridging superatomic building blocks via intercluster bonds - p. 321 25. Chapter 19 Zintl cluster as a building block of superalkali, superhalogen, and superatom - p. 333 26. Chapter 20 Metallic clusters for realizing planar hypercoordinate second-row main group elements and multiple bonded species - p. 345 27. Chapter 21 Planar hypercoordinate carbon - p. 357 28. Chapter 22 Transformation of nanoclusters without co-reagent - p. 373 29. Chapter 23 Application of frustrated Lewis pairs in small molecule activation and associated transformations - p. 387 30. Chapter 24 Ligand-protected clusters - p. 411 31. Index - p. 423
