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A set of sp2 amorphous carbons involving natural mineral shungite carbon andantraxolite as well as two synthetic carbon blacks were investigated by usingneutron powder diffraction and inelastic neutron scattering at low temperature.NDP revealed nanographite-like structure of all the samples, stacks of whichare formed by basic structure units representing framed graphene molecules of~2.5 nm in lateral dimension. INS study showed the presence of hydrogen atomsin the BSU framing area as well as of adsorbed water in the samples pores.Simulated INS spectra of adsorbed water showed its mono-layer dispositionwithin the pores of the studied amorphics. Due to BSUs radical character, theirINS spectra were simulated in the framework of both spin-nondependent (DFT) andspin-dependent (UHF) molecular dynamics. The obtained results allowedsuggesting a specific INS classification of sp2 amorphous carbons with respectto their hydrogeneousness based on H-standard INS spectra, on the one side, andriding-stimulated spectrum of heavy atoms, on the other.

Computationally supported neutron scattering study of natural shungite, anthraxolite, and synthetic carbon black