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Properties and Functionalization of Graphene
A Computational Chemistry Approach
- 1st Edition, Volume 21 - November 1, 2021
- Editors: Dinadayalane Tandabany, Frank Hagelberg
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 8 1 9 5 1 4 - 7
- eBook ISBN:9 7 8 - 0 - 1 2 - 8 1 9 5 5 9 - 8
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 9 1 0 1 - 8
Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interacti… Read more
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Request a sales quoteProperties 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.
- Provides practical insights into the latest computational approaches used in modeling the properties of functionalized graphene
- Includes detailed methods and step-by-step guidance on key processes that are supported throughout with examples
- Highlights the electronic properties of functionalized graphene
Computational, Theoretical and Materials chemists; Materials scientists; Electronic and Chemical Engineers; Biochemists; All those interested in Graphene across both industry and academia
- Cover image
- Title Page
- Table of Contents
- Copyright
- Contributors
- Preface
- References
- Chapter 1: Graphene—Technology and integration with semiconductor electronics
- Abstract
- 1: Introduction
- 2: Properties of graphene
- 3: Synthesis of graphene and fabrication technology
- 4: Bandgap engineering, G FET/GNR FET, and GNR interconnects
- 5: G/GNR-based inductor design for voltage-controlled oscillator
- 6: Conclusion
- Acknowledgments
- References
- Chapter 2: Kinks in buckled graphene uncompressed and compressed in the longitudinal direction
- Abstract
- 1: Introduction
- 2: Preliminaries
- 3: Kinks in longitudinally uncompressed graphene
- 4: Kinks in longitudinally compressed graphene
- 5: Conclusion and outlook
- Acknowledgments
- References
- Chapter 3: From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue
- Abstract
- 1: Introduction
- 2: Theoretical methods
- 3: Simulations
- 4: Summary
- Acknowledgments
- References
- Chapter 4: From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials
- Abstract
- 1: Introduction
- 2: Theory
- 3: Simulations
- 4: Summary
- Acknowledgments
- References
- Chapter 5: Molecule-graphene and molecule-carbon surface binding energies from molecular mechanics
- Abstract
- 1: Introduction
- 2: Experimental
- 3: Theory
- 4: Analysis and results
- 5: Discussion
- 6: Conclusion
- Acknowledgment
- References
- Chapter 6: Structural and electronic properties of covalently functionalized graphene
- Abstract
- 1: Introduction
- 2: Nitrophenyl-functionalized graphene
- 3: Nitrogen-seeded twisted bilayer graphene
- 4: [2 + 2] Cycloaddition of graphene
- 5: Graphene oxide (GO)
- 6: Summary
- Acknowledgment
- References
- Chapter 7: Reversible and irreversible functionalization of graphene
- Abstract
- 1: Introduction
- 2: Overview of graphene, its analogues, and graphene-like substances
- 3: Reversible functionalization approaches
- 4: Irreversible functionalization approaches
- 5: Comparison of functionalization of graphene with its analogues
- 6: Outlook
- References
- Chapter 8: Interaction of amino acids, peptides, and proteins with two-dimensional carbon materials
- Abstract
- 1: Introduction
- 2: Computational simulation methods
- 3: Interaction of amino acids with 2D materials
- 4: Interaction of peptides with 2D materials
- 5: Interaction of proteins with 2D materials
- 6: Summary
- Acknowledgment
- References
- Chapter 9: Structures, properties, and applications of nitrogen-doped graphene
- Abstract
- 1: Introduction
- 2: Synthesis and characterization techniques
- 3: Computational studies on N-doped graphene
- 4: Applications of N-doped graphene
- 5: Summary
- Acknowledgments
- References
- Chapter 10: Toward graphene-based devices for nanospintronics
- Abstract
- 1: Introduction
- 2: Methods
- 3: Results and discussion
- 4: Summary and outlook
- References
- Index
- No. of pages: 400
- Language: English
- Edition: 1
- Volume: 21
- Published: November 1, 2021
- Imprint: Elsevier
- Paperback ISBN: 9780128195147
- eBook ISBN: 9780128195598
- eBook ISBN: 9780323991018
DT
Dinadayalane Tandabany
Dinadayalane Tandabany has been Associate Professor of Chemistry at Clark Atlanta University, USA, since 2014. After being awarded his Ph.D in Chemistry from Pondicherry University, India, he took up a research position at Jackson State University, USA, where he conducted high performance computational investigations of structures, reactivities, electronic, transport and mechanical properties of carbon based nanomaterials, and taught a number of classes in general and computational chemistry prior to taking up his current role.
He has co-authored over 70 papers and 8 book chapters, has been awarded a number of awards for his work, and has presented talks at numerous conferences. In addition, he actively works to help increase the number of underrepresented undergraduate and graduate students in computational chemistry and nanoscience research.
Affiliations and expertise
Associate Professor, Clark Atlanta University, Atlanta, Georgia, USAFH
Frank Hagelberg
Frank Hagelberg has been Professor of Physics in the Department of Physics and Astronomy at East Tennessee State University since 2013, where his research focuses on computational materials science. After completing his PhD in physics at the University of Bonn, Germany, he went on to positions at the University of Munich, State University of New York and Jackson State University before joining East Tennessee State University in 2007.
He is a member of the American Physical Society, a reviewer for numerous international journals, is a regular contributor to both national and international conferences, has written 2 books and well over 100 peer-reviewed research papers
Affiliations and expertise
Professor of Physics, East Tennessee State University, Johnson City, Tennessee, USA