Chemical Modifications of Graphene-Like Materials

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【簡介】 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. Contents: Preface Introduction (Nguyen Thanh Tien, Vo Khuong Dien, Nguyen Thi Han, Nguyen Thi Dieu Hien and Ming-Fa Lin) Chemical and Physical Environments (Nguyen Thanh Tien, Nguyen Thi Dieu Hien, Vo Khuong Dien, Shih-Yang Lin, Wen-Dung Su, Wang Yu-Ming and Ming-Fa Lin) 3d Transition Metal-Absorbed Graphene (Le Vo Phuong Thuan and Ming-Fa Lin) 4f Rare-Earth Element-Absorbed Graphene (Nguyen Thi Han, Vo Khuong Dien and Ming Fa-Lin) Intercalation of 4d Transition Metals into Graphite (Thi My Duyen Huynh and Ming-Fa Lin) Intercalation of 5d Rare-Earth Elements into Graphite (Wang Yu-Ming and Ming-Fa Lin) Featured Properties of 5d Transition Metal Substitutions into Graphene (Thi Dieu Hien Nguyen, Wen-Dung Hsu and Ming-Fa Lin) Substitutions of 4f Rare-Earth Elements into Graphene (Nguyen Thanh Tuan and Ming-Fa Lin) Decoration of Graphene Nanoribbons with 5d Transition-Metal Elements (Wei-Bang Li, Kuang-I Lin, Yu-Ming Wang, Hsien-Ching Chung and Ming-Fa Lin) Decoration of Graphene Nanoribbons with 5f Rare-Earth Elements (Vo Khuong Dien and Ming-Fa Lin) Heterojunctions of Mono-/Bilayer Graphene on Transition-Metal Substrates (Vo Khuong Dien and Ming-Fa Lin) Heterojunctions of Mono-/Bilayer Graphene on Rare-Earth Metal Substrates (Shih-Yang Lin and Ming-Fa Lin) Structural Diversity and Optoelectronic Properties of Chemically Modified Pentagonal Quantum Dots (Nguyen Thanh Tien, Pham Thi Bich Thao and Ming-Fa Lin) Graphene Quantum Dots: Possible Structure, Application, and Effect of Oxygen-Containing Functional Group (Nguyen Thi Ngoc Anh) Bonding, Interaction, and Impact of Hydrogen on 2D SiC Materials (Nguyen Minh Phi and Tran Thi Thu Hanh) Structural, Electronic, and Electron Transport Properties of Chemically Modified Pentagonal SiC2 Nanoribbons (Nguyen Thanh Tien, Pham Thi Bich Thao, Tran Yen Mi and Ming-Fa Lin) Hydrogen Adsorption onto Two-Dimensional Germanene and Its Structural Defects: Ab Initio Investigation (Tran Thi Thu Hanh, Nguyen Minh Phi and Nguyen Van Hoa) Potential Applications (Hsien-Ching Chung, Shih-Yang Lin, Nguyen Thi Dieu Hien and Ming-Fa Lin) Open Issues and Near-Future Focuses (Nguyen Thanh Tien, Vo Khuong Dien, Nguyen Thi Han, Nguyen Thi Dieu Hien and Ming-Fa Lin) Concluding Remarks (Nguyen Thanh Tien, Vo Khuong Dien, Nguyen Thi Han, Nguyen Thi Dieu Hien and Ming-Fa Lin) Index Readership: Physicists, researchers and material scientists.