图书简介
Graphene-like materials have attracted considerable interest in the fields of condensed-matter physics, chemistry, and materials science due to their interesting properties as well as the promise of a broad range of applications in energy storage, electronic, optoelectronic, and photonic devices.The contents present the diverse phenomena under development in the grand quasiparticle framework through the first-principles calculations. The critical mechanisms, the orbital hybridizations and spin configurations of graphene-like materials through the chemical adsorptions, intercalations, substitutions, decorations, and heterojunctions, are taken into account. Specifically, the hydrogen-, oxygen-, transition-metal- and rare-earth-dependent compounds are thoroughly explored for the unusual spin distributions. The developed theoretical framework yields concise physical, chemical, and material pictures. The delicate evaluations are thoroughly conducted on the optimal lattices, the atom- and spin-dominated energy bands, the orbital-dependent sub-envelope functions, the spatial charge distributions, the atom- orbital- and spin-projected density of states, the spin densities, the magnetic moments, and the rich optical excitations. All consistent quantities are successfully identified by the multi-orbital hybridizations in various chemical bonds and guest- and host-induced spin configurations.The scope of the book is sufficiently broad and deep in terms of the geometric, electronic, magnetic, and optical properties of 3D, 2D, 1D, and 0D graphene-like materials with different kinds of chemical modifications. How to evaluate and analyze the first-principles results is discussed in detail. The development of the theoretical framework, which can present the diversified physical, chemical, and material phenomena, is obviously illustrated for each unusual condensed-matter system. To achieve concise physical and chemical pictures, the direct and close combinations of the numerical simulations and the phenomenological models are made frequently available via thorough discussions. It provides an obvious strategy for the theoretical framework, very useful for science and engineering communities.Key FeaturesCovers many graphene-related systems, such as, 1D – 3D related systems, layered graphenes, and other 2D materialsPresents a delicate first-principles calculations, experimental examinations for essential propertiesIncludes comprehensive theoretical results for fundamental and applied sciencesProvides reliable and complete results in diversified many-body propertiesProposes potential applications for graphene-based electronic, optical, and plasmonic devices
Introduction; Theoretical Framework of Chemical Modifications and Physical Perturbations; 3D Transition Metals Absorbed Graphene; 4f Rare-Earth Elements Absorbed Graphene; Intercalation of 4D Transition Metals into Graphite; Intercalation of 5f Rare-Earth Elements into Graphite; Featured Properties of 5D Transition Metal Substitutions into Graphene; Substitutions of 4f Rare-Earth Elements into Graphene; Decoration of Graphene Nanoribbons by 5D Transition Metal Elements; Decoration of Graphene Nanoribbons by 5f Elements; Heterojunctions of Mono-/Bi-Layers Graphene on Pt(111) Subtract; Heterojunctions of Mono-/Bi-Layers Graphene on Ceo2 Subtract; Structural Diversity and Optoelectronic Properties of Chemical Modifications Pentagon Quantum Dots; Effect of Oxygen-Containing Functional Group in the Properties and Application of Graphene Quantum Dots; The Bonding, Interaction, and Impact of Hydrogen on 2D Sic Materials; Structural, Electronic, and Electron Transport Properties of the Chemical Modified Pentagonal Sic2 Nanoribbons; Hydrogen Adsorption on Two Dimensional Germanene and Its Structural Defects: Ab Initio Investigation; Potential Applications; Open Issues and Near-Future Focuses; Concluding Remarks
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