Structure- and Adatom-Enriched Essential Properties of Graphene Nanoribbons

Structure- and Adatom-Enriched Essential Properties of Graphene Nanoribbons offers a systematic review of the feature-rich essential properties in emergent graphene nanoribbons, covering mainstream theoretical and experimental research. It includes a wide range of 1D systems; namely, armchair and zigzag graphene nanoribbons with and without hydrogen terminations, curved and zipped graphene nanoribbons, folded graphene nanoribbons, carbon nanoscrolls, bilayer graphene nanoribbons, edge-decorated graphene nanoribbons, and alkali-, halogen-, Al-, Ti, and Bi-absorbed graphene nanoribbons. Both multiorbital chemical bondings and spin arrangements, which are responsible for the diverse phenomena, are explored in detail. First-principles calculations are developed to thoroughly describe the physical, chemical, and material phenomena and concise images explain the fundamental properties. This book examines in detail the application and theory of graphene nanoribbons, offering a new perspective on up-to-date mainstream theoretical and experimental research.

1 Introduction 5 2 The rst-principles method and experimental instruments 16 2.1 Theoretical calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 2.2 Experimental instruments . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19 3 Monolayer graphene nanoribbons 27 3.1 Armchair systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30 3.2 Zigzag systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35 4 Curved and Zipped graphene nanoribbons 44 4.1 Curved nanoribbons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 4.2 Carbon nanotubes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52 5 Folded graphene nanoribbons 59 5.1 The rich geometric structures . . . . . . . . . . . . . . . . . . . . . . . . . . 60 5.2 The unusual electronic and magnetic properties . . . . . . . . . . . . . . . . 63 6 Carbon nanoscrolls 69 6.1 The optimal geometries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70 6.2 Electronic properties and magnetic con gurations . . . . . . . . . . . . . . . 73 6.3 Comparisons among the planar, curved/zipped, folded and scrolled systems . 76 7 Bilayer graphene nanoribbons 78 7.1 Stacking-enriched geometric structures and magnetic con gurations . . . . . 79 7.2 Diverse electronic properties . . . . . . . . . . . . . . . . . . . . . . . . . . . 82 7.3 Dierences between bilayer 1D and 2D systems . . . . . . . . . . . . . . . . 85 8 Edge-decorated graphene nanoribbons 88 3 8.1 Adatom edge passivations . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90 8.2 decoration- and curvature-enriched essential properties . . . . . . . . . . . . 96 9 Alkali-adsorbed graphene nanoribbons 105 9.1 The Alkali-created conduction electrons . . . . . . . . . . . . . . . . . . . . . 106 9.2 The edge- and adsorption-co-dominated magnetic con gurations . . . . . . . 110 10 Halogen-adsorbed GNRs 114 10.1 Fluorination eects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115 10.2 Chlorination-related systems . . . . . . . . . . . . . . . . . . . . . . . . . . . 122 11 Metal-adsorbed graphene nanoribbons 129 11.1 Al . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132 11.2 Ti . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137 11.3 Bi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142 11.4 Fe/Co/Ni . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147 12 Concluding remarks: covering comparisons, measurements, and applica- tions 150 References 185

Ngoc Thanh Thuy Tran obtained her PhD in physics in January 2017 from the National Cheng Kung University (NCKU), Taiwan. She works as a postdoctoral researcher at Center for Micro/Nano Science and Technology, NCKU. Her scientific interest focuses on the functionalization of graphene and its derivatives using first-principle calculations. Shih-Yang Lin received his PhD in physics in 2015 from the National Cheng Kung University (NCKU), Taiwan. Since 2015, he has been a postdoctoral researcher in NCKU. His research interests include low-dimensional group IV materials and first-principle calculations. Ming-Fa Lin is a distinguished professor in the Department of Physics, National Cheng Kung University, Taiwan. He received his PhD in physics in 1993 from the National Tsing-Hua University, Taiwan. His main scientific interests focus on essential properties of carbon-related materials and low-dimensional systems. He is a member of American Physical Society, American Chemical Society, and Physical Society of Republic of China (Taiwan).