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.
Table of Contents
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 Systems
Spin Roots of Dirac Material Graphene
Silicene and Other Heavy Tetrelenes
Spin 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 Scattering
Spin Mechanochemistry of Graphene.
Static Deformation and Uniaxial Tension of Nanographene Molecule
Spin Mechanochemistry of Graphene.
Uniaxial Tension of Nanographane
Spin Topochemistry of Spatially Extended sp2 Nnocarbons in General and Graphene in Particular
Photonics of Graphene Quantum Dots
Elena F. Sheka is an emeritus professor of the Theoretical Physics and Mechanics Department of the Peoples’ Friendship University of Russia. She has authored more than 340 papers and 4 monographs, is a member of the editorial board of Molecular Crystals and Liquid Crystals (Taylor & Francis Publishing), of the Journal of Nanoparticle Research (Springer Publishing), International Journal of Nanomaterials, Nanotechnology and Nanomedicine (Peertechz Publishing), national representative of the International Society of Theoretical Chemical Physics (ISTCP), a full member of the European Society of Computational Methods in Science and Engineering (ESCMSE), a member of the American Chemical Society (ACS) and of the Russian Nanotechnological Society (RNTS). Her fields of interest include excitonics of molecular crystals, phonon spectra of molecular crystals (inelastic neutron scattering, calculations), exciton-phonon interaction and vibronic spectra of molecular crystals, phase transformation in molecular solids with liquid crystal behavior (vibrational spectroscopy and neutron diffraction), vibrational spectroscopy of nanoparticles, quantum chemical simulations of nanoobjects toward computational nanotechnology, quantum fullerenics, and simulations of carbon nanotubes and graphene, theoretical chemical physics of graphene.