Spin Chemical Physics of Graphene

Description

Graphene’s nickname ‘miracle material’ normally means the material superior properties. However, all these characteristics are only the outward manifestation of the wonderful nature of graphene. The real miracle of graphene is that the specie is a union of two entities: a physical - and a chemical one, each of which is unique in its own way. The book concerns a very close interrelationship between graphene physics and chemistry as expressed via typical spin effects of a chemical physics origin. Based on quantum-chemical computations, the book is nevertheless addressed to the reflection of physical reality and it is aimed at an understanding of what constitutes graphene as an object of material science – sci graphene – on the one hand, and as a working material- high tech graphene - for a variety of attractive applications largely discussed and debated in the press, on the other. The book is written by a user of quantum chemistry, sufficiently experienced in material science, and the chemical physics of graphene is presented as the user view based on results of extended computational experiments in tight connection with their relevance to physical and chemical realities. The experiments have been carried out at the same theoretical platform, which allows considering different sides of the graphene life at the same level in light of its chemical peculiarity. Content: Open-Shell Molecules, Unrestricted Hartree-Fock Formalism and Spin-Orbit Coupling Theory Stretching and Breaking of Chemical Bonds Leading to Open-Shell Character of Molecular Electronic SystemsSpin Roots of Dirac Material GrapheneSilicene and Other Heavy TetrelenesSpin Molecular Theory of Graphene Hydrogenation Spin Molecular Theory of Graphene Oxidation Technical Graphene (Reduced Graphene Oxide) and Its Natural Counterpart (Shungite Carbon)Parent and Reduced Graphene Oxides of Different Origin in Light of Neutron ScatteringSpin Mechanochemistry of Graphene. Static Deformation and Uniaxial Tension of Nanographene MoleculeSpin Mechanochemistry of Graphene. Uniaxial Tension of NanographaneSpin Topochemistry of Spatially Extended sp2 Nnocarbons in General and Graphene in ParticularPhotonics of Graphene Quantum DotsAposteriori Reflections