What are the chemical aspects of graphene as a novel 2Dmaterial and how do they relate to the molecular structure?This book addresses these important questions from a theoreticaland computational standpoint.
Graphene Chemistry: Theoretical Perspectives presentsrecent exciting developments to correlate graphene'sproperties and functions to its structure through state-of-the-artcomputational studies. This book focuses on the chemistry aspect ofthe structure-property relationship for many fascinatingderivatives of graphene; various properties such as electronicstructure, magnetism, and chemical reactivity, as well as potentialapplications in energy storage, catalysis, and nanoelectronics arecovered. The book also includes two chapters with significantexperimental portions, demonstrating how deep insights can beobtained by joint experimental and theoretical efforts.
Topics covered include:
* Graphene ribbons: Edges, magnetism, preparation from unzipping,and electronic transport
* Nanographenes: Properties, reactivity, and synthesis
* Clar sextet rule in nanographene and graphene nanoribbons
* Porous graphene, nanomeshes, and graphene-based architectureand assemblies
* Doped graphene: Theory, synthesis, characterization andapplications
* Mechanisms of graphene growth in chemical vapor deposition
* Surface adsorption and functionalization of graphene
* Conversion between graphene and graphene oxide
* Applications in gas separation, hydrogen storage, andcatalysis
Graphene Chemistry: Theoretical Perspectives provides auseful overview for computational and theoretical chemists who areactive in this field and those who have not studied graphenebefore. It is also a valuable resource for experimentalistscientists working on graphene and related materials, who willbenefit from many concepts and properties discussed here.