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.

Carbon nanomaterials have garnered increasing attention in the past decade due to their multifunctionality. Graphene, a two-dimensional hexagonal lattice of sp2 hybridized carbons, has been of particular interest due to its high electrical and thermal conductivity as well as it mechanical robustness, good gas barrier properties, and antimicrobial properties. Derivatives of graphene, graphene oxide (GO) and reduced graphene oxide (rGO), provide unique chemical landscapes of oxygenated moieties for targeted chemistry, and also allow for isolation of single nanosheets. The aim of this work was to explore the utilization of these chemical targets to provide novel and unexplored structures and properties through the unique capability of GO to assemble at fluid-fluid interfaces. In doing so, the use of GO as a nanosurface for polymerizations, composite enhancement, and surfactants for complex emulsions systems were defined. Herein, GO assembly at the interface of oil in water was used in combination with grafting to, grafting from, and grafting through polymerizations. This demonstrated that polymer brushes could successfully be attached on the surface of this nanomaterial through covalent means to prepare Janus nanosheets, as well as that GO could be incorporated to the surface of polymer particles. This interfacial assembly was then extended to feed materials for 3D printing and encapsulation of phase change materials. This demonstrated that rGO could be put at the surface of these materials and bestow electrical and thermal conductivity, to tailored and novel composites. Lastly, a facile process was developed to chemically modify GO nanosheets such that they can be dispersed in a variety of solvents. This allowed for the formation of stable oil-in-oil emulsions. This system was then used for emulsion polymerizations. Several polymeric architectures could be prepared by reactions in the oil-in-oil emulsions based on the phase location of the monomers; this process allowed for the incorporation of water sensitive reagents normally ignored in traditional oil-in-water emulsion reactions. The work reported herein provides a foundation from which to explore novel and useful materials architectures using fundamental chemical modifications.

Graphene is, basically, a single atomic layer of graphite, an abundant mineral that is an allotrope of carbon that is made up of very tightly bonded carbon atoms organized into a hexagonal lattice. What makes graphene so special is its sp2 hybridization and very thin atomic thickness (of 0.345 Nm). These properties are what enable graphene to break so many records in terms of strength, electricity, and heat conduction (as well as many others). This book gathers valuable information about the surface chemistry of graphene, some of its properties (electrical, mechanical, etc.), and many of its modifications that can be taken into account.

This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

All set to become the standard reference on the topic, this book covers the most important procedures for chemical functionalization, making it an indispensable resource for all chemists, physicists, materials scientists and engineers entering or already working in the field. Expert authors share their knowledge on a wide range of different functional groups, including organic functional groups, hydrogen, halogen, nanoparticles and polymers.

Graphene: Important Results and Applications provides an overview on the latest research in graphene production and applications. The most advanced methods of production, including chemical vapor deposition, reduction of graphene oxide, and detonation reaction are explored, as is current research results on the unique nature of graphene and its types, including morphology and thickness, mechanical properties, electrical conductivity, elastic properties of 2D and 3D structures, and more. Chapters covering the dispersion of graphene into the polymer matrix and chemical modifications and their potential applications are also featured. The book concludes with sections focusing on current and future applications. Provides an extensive account on the latest research in methods of production of graphene and its derivatives Covers commercial manufacture, research results, property data and cutting-edge applications Discusses methods of incorporation in graphene products, chemical modifications and projected future uses

This ready reference and handbook is unique in its focus on synthesis and the application of graphene and other carbon materials with an emphasis on chemistry aspects. To this extent, it deals with top-down and bottom-up approaches across the different length scales for graphene from polycyclic aromatic hydrocarbons to graphene nanoribbons and graphene sheets, as well as carbon materials from quantum dots, nanostructured particles, and fibers, right up to tubes, bulk structures, and much more besides. In so doing, it presents the best synthetic methods: pyrolysis, chemical vapor deposition, templating and surface-mediated synthesis, self-assembly, surface-grafting and modification. Edited by two excellent, experienced and highly renowned editors, both of whom are directors of Max Planck Institutes.