Graphene Chemistry - Theoretical Perspectives

Informationen zum Autor Dr De-en Jiang, Chemical Sciences Division, Oak Ridge National Laboratory, USA Dr Jiang has been working on computational study of graphene since 2006. In the past five years, he has published 15 papers in this topic which have been cited over 340 times. He has also written two book chapters on graphene-related topics. Using computational methods, he demonstrated the chemical reactivity of graphene's zigzag edge and showed the critical size for the onset of magnetism in nanographenes. Together with his colleagues, he was also the first to show a proof of concept for the extraordinary gas-separating power of porous graphene. Dr Zhongfang Chen, Department of Chemistry, University of Puerto Rico, San Juan Dr Chen is a computational chemist and computational nanomaterials scientist. He has published over 140 papers or book chapters and his papers have been cited more than 3200 times, giving him an h-index of 31. Nine papers have been highlighted by news media (Chem. & Eng. News and/or Nachrichten aus der Chemie, Nature China) and one article was featured by Nature Chemistry. Dr Chen has been involved in research on carbon graphene and its non-carbon analogues since 2008, and has published around 20 papers in this field so far. He is investigating the intrinsic properties of pristine and functionalized carbon and non-carbon graphenes, and exploring their applications in nanoelectronics, nanocatalysis and nanosensors. Klappentext What are the chemical aspects of graphene as a novel 2D material and how do they relate to the molecular structure? This book addresses these important questions from a theoretical and computational standpoint.Graphene Chemistry: Theoretical Perspectives presents recent exciting developments to correlate graphene's properties and functions to its structure through state-of-the-art computational studies. This book focuses on the chemistry aspect of the structure-property relationship for many fascinating derivatives of graphene; various properties such as electronic structure, magnetism, and chemical reactivity, as well as potential applications in energy storage, catalysis, and nanoelectronics are covered. The book also includes two chapters with significant experimental portions, demonstrating how deep insights can be obtained by joint experimental and theoretical efforts.Topics covered include:* Graphene ribbons: Edges, magnetism, preparation from unzipping, and electronic transport* Nanographenes: Properties, reactivity, and synthesis* Clar sextet rule in nanographene and graphene nanoribbons* Porous graphene, nanomeshes, and graphene-based architecture and assemblies* Doped graphene: Theory, synthesis, characterization and applications* Mechanisms of graphene growth in chemical vapor deposition* Surface adsorption and functionalization of graphene* Conversion between graphene and graphene oxide* Applications in gas separation, hydrogen storage, and catalysisGraphene Chemistry: Theoretical Perspectives provides a useful overview for computational and theoretical chemists who are active in this field and those who have not studied graphene before. It is also a valuable resource for experimentalist scientists working on graphene and related materials, who will benefit from many concepts and properties discussed here. Zusammenfassung What are the chemical aspects of graphene as a novel 2D material and how do they relate to the molecular structure? This book addresses these important questions from a theoretical and computational standpoint. Inhaltsverzeichnis List of Contributors xv Preface xix Acknowledgements xxi 1 Introduction 1 De-en Jiang and Zhongfang Chen 2 Intrinsic Magnetism in Edge-Reconstructed Zigzag Graphene Nanoribbons 9 Zexing Qu and Chungen Liu 2.1 Methodology 10 2.1.1 Effective Valence Bond Model 10 ...

Sommario

Preface xix
 
Acknowledgements xxi
 
1 Introduction 1
De-en Jiang and Zhongfang Chen
 
2 Intrinsic Magnetism in Edge-Reconstructed Zigzag Graphene Nanoribbons 9
Zexing Qu and Chungen Liu
 
2.1 Methodology 10
 
2.1.1 Effective Valence Bond Model 10
 
2.1.2 Density Matrix Renormalization Group Method 11
 
2.1.3 Density Functional Theory Calculations 12
 
2.2 Polyacene 12
 
2.3 Polyazulene 14
 
2.4 Edge-Reconstructed Graphene 17
 
2.4.1 Energy Gap 17
 
2.4.2 Frontier Molecular Orbitals 18
 
2.4.3 Projected Density of States 19
 
2.4.4 Spin Density in the Triplet State 20
 
2.5 Conclusion 22
 
Acknowledgments 23
 
References 23
 
3 Understanding Aromaticity of Graphene and Graphene Nanoribbons by the Clar Sextet Rule 29
Dihua Wu, Xingfa Gao, Zhen Zhou, and Zhongfang Chen
 
3.1 Introduction 29
 
3.1.1 Aromaticity and Clar Theory 30
 
3.1.2 Previous Studies of Carbon Nanotubes 33
 
3.2 Armchair Graphene Nanoribbons 34
 
3.2.1 The Clar Structure of Armchair Graphene Nanoribbons 34
 
3.2.2 Aromaticity of Armchair Graphene Nanoribbons and Band Gap Periodicity 37
 
3.3 Zigzag Graphene Nanoribbons 40
 
3.3.1 Clar Formulas of Zigzag Graphene Nanoribbons 40
 
3.3.2 Reactivity of Zigzag Graphene Nanoribbons 40
 
3.4 Aromaticity of Graphene 42
 
3.5 Perspectives 44
 
Acknowledgements 45
 
References 45
 
4 Physical Properties of Graphene Nanoribbons: Insights from First-Principles Studies 51
Dana Krepel and Oded Hod
 
4.1 Introduction 51
 
4.2 Electronic Properties of Graphene Nanoribbons 53
 
4.2.1 Zigzag Graphene Nanoribbons 53
 
4.2.2 Armchair Graphene Nanoribbons 56
 
4.2.3 Graphene Nanoribbons with Finite Length 58
 
4.2.4 Surface Chemical Adsorption 60
 
4.3 Mechanical and Electromechanical Properties of GNRs 63
 
4.4 Summary 66
 
Acknowledgements 66
 
References 66
 
5 Cutting Graphitic Materials: A Promising Way to Prepare Graphene Nanoribbons 79
Wenhua Zhang and Zhenyu Li
 
5.1 Introduction 79
 
5.2 Oxidative Cutting of Graphene Sheets 80
 
5.2.1 Cutting Mechanisms 80
 
5.2.2 Controllable Cutting 83
 
5.3 Unzipping Carbon Nanotubes 85
 
5.3.1 Unzipping Mechanisms Based on Atomic Oxygen 86
 
5.3.2 Unzipping Mechanisms Based on Oxygen Pairs 88
 
5.4 Beyond Oxidative Cutting 91
 
5.4.1 Metal Nanoparticle Catalyzed Cutting 92
 
5.4.2 Cutting by Fluorination 95
 
5.5 Summary 96
 
References 96
 
6 Properties of Nanographenes 101
Michael R. Philpott
 
6.1 Introduction 101
 
6.2 Synthesis 103
 
6.3 Computation 103
 
6.4 Geometry of Zigzag-Edged Hexangulenes 104
 
6.5 Geometry of Armchair-Edged Hexangulenes 107
 
6.6 Geometry of Zigzag-Edged Triangulenes 110
 
6.7 Magnetism of Zigzag-Edged Hexangulenes 112
 
6.8 Magnetism of Zigzag-Edged Triangulenes 114
 
6.9 Chimeric Magnetism 115
 
6.10 Magnetism of Oligocenes, Bisanthene-Homologs, Squares and Rectangles 117
 
6.10.1 Oligocene Series: C4m+2H2m+4 (na = 1; m = 2, 3, 4 . . .) 117
 
6.10.2 Bisanthene Series: C8m+4H2m+8 (na = 3; m = 2, 3, 4 . . .) 119
 
6.10.3 Square and Rectangular Nano-Graphenes: C8m+4H2m+8 (m = 2, 3, 4 . . .) 122
 
6.11 Concluding Remarks 122
 
Acknowledgment 123
 
References 124
 
7 Porous Graphene and Nanomeshes 129
Yan Jiao, Marlies Hankel, Aijun Du, and Sean C.

Dettagli sul prodotto

• Autori: Zhongfang Chen, Chen Zhongfang, D Jiang, De-e Jiang, De-en Jiang, De-En Chen Jiang
• Editore: Wiley, John and Sons Ltd
• Lingue: Inglese
• Formato: Copertina rigida
• Pubblicazione: 04.10.2013
• EAN: 9781119942122
• ISBN: 978-1-119-94212-2
• Pagine: 496
• Categorie: Scienze naturali, medicina, informatica, tecnica > Chimica > Chimica inorganica; Chemie, Nanotechnologie, Kohlenstoff, Graphen, chemistry, Materialwissenschaften, Nanotechnology, Materials science, Nanomaterialien, Nanomaterials, Computational Chemistry u. Molecular Modeling, Computational Chemistry & Molecular Modeling, Kohlenstoffmaterialien, Carbon Materials