Chemical Modifications of Graphene-Like Materials

Cover
Half Title
Chemical Modifications of Graphene-Like Materials
Copyright
Preface
Contents
1. Introduction
	References
2. Chemical and Physical Environments
	2.1. Chemical Modifications
		2.1.1. Chemical absorptions
		2.1.2. Intercalations
		2.1.3. Substitutions
		2.1.4. Decorations
		2.1.5. Heterojunctions
	2.2. Physical Perturbations
		2.2.1. Stationary fields: Uniform and non-uniform electric and magnetic fields
		2.2.2. Electron beams
		2.2.3. Electromagnetic waves
		2.2.4. Mechanical stresses
		2.2.5. Thermal excitations
			2.2.5.1. Phonon energy dispersions
			2.2.5.2. Phonon–phonon scatterings and thermal conductivity
	References
3. 3d Transition Metal-Adsorbed Graphene
	3.1. Introduction
	3.2. Computational Method
	3.3. Discussion and Results
		3.3.1. Geometric structure
		3.3.2. Diversified electronic and magnetic properties
	3.4. Conclusions
	References
4. 4f Rare-Earth Element-Adsorbed Graphene
	4.1. Introduction
	4.2. Computational Details
	4.3. Results and Discussions
	4.4. Concluding Remarks
	References
5. Intercalation of 4d Transition Metals into Graphite
	5.1. Graphite: Structure, Properties, and Applications
		5.1.1. Structural characteristics
		5.1.2. Electronic properties
		5.1.3. Emergent and potential applications
	5.2. Modifications of Graphite
		5.2.1. Graphite intercalation compounds
		5.2.2. Transition metal-intercalated graphite
	5.3. Zr-intercalated Graphite
	5.4. Nb-intercalated Graphite
	References
6. Intercalation of 5d Rare-Earth Elements into Graphite
	6.1. The Optimal Crystals of Graphite and Graphite Pa/U Intercalation Compounds
	6.2. Unusual Band Structures with Atom and Spin Dominances
	6.3. Non-uniform Charge- and Spin-density Distributions
	6.4. Atom-, Orbital-, and Spin-decomposed Densities of States
	6.5. Unusual Dielectric Functions, Energy Loss Spectra, Reflectances, and Absorption Coefficients
	6.6. Summary
	References
7. Featured Properties of 5d Transition Metal Substitutions into Graphene
	7.1. Introduction
	7.2. Computational Techniques
	7.3. Optimal Stability
	7.4. Wave Vector-independent Band Characteristics
	7.5. Rich Atom- and Orbital-decomposed van Hove Singularities
	7.6. Spatial Charge Densities and Spin Configurations
	7.7. Optical Properties
	7.8. Concluding Remarks and Future Perspectives
	References
8. Substitutions of 4f Rare-Earth Elements into Graphene
	8.1. La- and Gd-adatom Substitutions in Graphene Monolayer
	8.2. Featured Band Structures
	8.3. Charge and Spin-density Distributions
	8.4. Van Hove Singularities
	8.5. Spin-density Distributions
	References
9. Decoration of Graphene Nanoribbons with 5d Transition-Metal Elements
	9.1. Introduction
	9.2. Geometric Structures for Transition Metal-decorated Graphene Nanoribbon
	9.3. Energy Band Structures and Density of States
	9.4. Charge Distributions, Charge Variations, and Optical Properties
	9.5. Concluding Remarks
	Acknowledgments
	References
10. Decoration of Graphene Nanoribbons with 5f Rare-Earth Elements
	10.1. Np/Pu Decoration of Armchair and Zigzag Graphene Nanoribbons
	10.2. Unusual 1D Band Structures and Wave Functions
	10.3. Highly Anisotropic Charge/Spin-density Distributions
	10.4. Rich van Hove Singularities
	10.5. Unique Optical Transitions
	10.6. Concise Conclusions
	References
11. Heterojunctions of Mono-/Bilayer Graphene on Transition-Metal Substrates
	11.1. Unique Heterojunction Crystal Structures
	11.2. Rich Band Structures and Wave Functions
	11.3. Spatial Modulations of Charge Density Distributions
	11.4. Atom- and Orbital-decomposed Van Hove Singularities
	11.5. Quantum Quasi-particles in Optical Excitations
	11.6. Concise Pictures of Quantum Quasi-particles
	References
12. Heterojunctions of Mono-/Bilayer Graphene on Rare-Earth Metal Substrates
	12.1. Monolayer graphene on CeO2 substrate
	12.2. AB-stacked bilayer graphene/CeO2
	References
13. Structural Diversity and Optoelectronic Properties of Chemically Modified Pentagonal Quantum Dots
	13.1. Introduction
	13.2. Methodology
	13.3. Results and Discussion
		13.3.1. Effect of size on electronic and optical properties of PGQD
		13.3.2. Effect of doping on electronic and optical properties of PGQD
	13.4. Effect of Passivation on Electronic and Optical Properties of PGQDs
	13.5. Conclusion
	References
14. Graphene Quantum Dots: Possible Structure, Application, and Effect of Oxygen-Containing Functional Group
	14.1. Introduction
	14.2. Doped GQDs
	14.3. GQD-based Gold Nanocomposite
	14.4. Synthesis
	14.5. Effect of Oxygen-Containing Functional Group on the Properties and Applications
	14.6. Conclusion and Outlook
	References
15. Bonding, Interaction, and Impact of Hydrogen on 2D SiC Materials
	15.1. Introduction
	15.2. Calculation
		15.2.1. SIESTA simulation
		15.2.2. Zero-point energy and defect calculations
	15.3. Results and Discussions
		15.3.1. Possible hydrogen adsorption sites
		15.3.2. Structural defects of 2D silicon carbide
	15.4. Conclusions
	References
16. Structural, Electronic, and Electron Transport Properties of Chemically Modified Pentagonal SiC2 Nanoribbons
	16.1. Introduction
	16.2. Methodology
	16.3. Results and Discussion
		16.3.1. Structural properties of the various edge ribbons
		16.3.2. Electronic properties of the various edge ribbons
		16.3.3. Structural properties of the uniaxial strain ribbons
		16.3.4. Electronic properties of the uniaxial strain ribbons
		16.3.5. Electron transport of the uniaxial strain ribbons
	16.4. Potential applications
		16.4.1. Heterojunctions
		16.4.2. Anode material
		16.4.3. Gas sensing
	16.5. Conclusion
	References
17. Hydrogen Adsorption onto Two-Dimensional Germanene and Its Structural Defects: Ab Initio Investigation
	17.1. Introduction
	17.2. Calculation Methods
		17.2.1. Computational method
		17.2.2. Zero-point energy calculation
		17.2.3. Defect calculations
	17.3. Results and Discussions
		17.3.1. Hydrogen adsorption on germanene
		17.3.2. Germanene structural defects
	17.4. Conclusions
	Acknowledgments
	Open Issues
	References
18. Potential Applications
	18.1. 3D Printing Principles and Applications
	18.2. Agriculture
		18.2.1. Plant growth stimulators and fertilizers
		18.2.2. Nanoencapsulation and smart delivery systems
		18.2.3. Antifungal and antibacterial agents
	18.3. Biology
	18.4. Electronic Devices
	References
19. Open Issues and Near-Future Focuses
	19.1. Emergent Materials
	19.2. Time-Dependent LDA
	19.3. Semiconductor Compounds
	19.4. Inter-Metallic Compounds
	19.5. Ion Transports
	19.6. Solar Cells
	19.7. Hydrogen Energy
	19.8. Group-Iv Nanotubes and Nanoribbons
	References
20. Concluding Remarks
Index