Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental evidence, cover the experimental techniques employed in the functionalization of graphene and associated challenges, and delve into the properties of functionalized graphene. Under the guidance of its expert editor, this book shares insights from a global team of specialists, making it an authoritative, practical guide for all those studying, developing or applying graphene across a whole range of fields.
1. Cover image - p. i 2. Table of Contents - p. iii 3. Series Page - p. iii 4. Copyright - p. iii 5. Contributors - p. iii 6. Preface - p. ix 7. Chapter 1: Graphene—Technology and integration with semiconductor electronics - p. 1 8. Chapter 2: Kinks in buckled graphene uncompressed and compressed in the longitudinal direction - p. 41 9. Chapter 3: From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue - p. 61 10. Chapter 4: From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials - p. 87 11. Chapter 5: Molecule-graphene and molecule-carbon surface binding energies from molecular mechanics - p. 120 12. Chapter 6: Structural and electronic properties of covalently functionalized graphene - p. 131 13. Chapter 7: Reversible and irreversible functionalization of graphene - p. 157 14. Chapter 8: Interaction of amino acids, peptides, and proteins with two-dimensional carbon materials - p. 191 15. Chapter 9: Structures, properties, and applications of nitrogen-doped graphene - p. 211 16. Chapter 10: Toward graphene-based devices for nanospintronics - p. 249 17. Index - p. 274
Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental evidence, cover the experimental techniques employed in the functionalization of graphene and associated challenges, and delve into the properties of functionalized graphene. Under the guidance of its expert editor, this book shares insights from a global team of specialists, making it an authoritative, practical guide for all those studying, developing or applying graphene across a whole range of fields.
1. Cover image - p. i 2. Table of Contents - p. iii 3. Series Page - p. iii 4. Copyright - p. iii 5. Contributors - p. iii 6. Preface - p. ix 7. Chapter 1: Graphene—Technology and integration with semiconductor electronics - p. 1 8. Chapter 2: Kinks in buckled graphene uncompressed and compressed in the longitudinal direction - p. 41 9. Chapter 3: From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue - p. 61 10. Chapter 4: From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials - p. 87 11. Chapter 5: Molecule-graphene and molecule-carbon surface binding energies from molecular mechanics - p. 120 12. Chapter 6: Structural and electronic properties of covalently functionalized graphene - p. 131 13. Chapter 7: Reversible and irreversible functionalization of graphene - p. 157 14. Chapter 8: Interaction of amino acids, peptides, and proteins with two-dimensional carbon materials - p. 191 15. Chapter 9: Structures, properties, and applications of nitrogen-doped graphene - p. 211 16. Chapter 10: Toward graphene-based devices for nanospintronics - p. 249 17. Index - p. 274
