C-13 NMR Parameters of Disordered Carbons: Atomistic Simulations, DFT Calculations, and Experimental Results
AR Ambrozio and JM Leyssale and RJM Pellenq and FAL de Souza and GL Vignoles and WL Scopel and JCC Freitas, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12784-12793 (2020).
The C-13 NMR chemical shifts corresponding to different sites in atomistic models of disordered carbons were computed at different H contents by employing DFT calculations. Structural models were generated by molecular dynamics simulations and validated by the pair distribution functions; further bonding analyses were carried out to determine the amount of sp(3) and sp(2) carbons in the structures. Specifically, the obtained results allow the distinction of the chemical shifts associated with different types of carbon sites, with different hybridization states and bonded or not to a hydrogen atom. The calculated NMR spectra show excellent agreement with experimental data and are thus useful to identify local structural features of disordered carbons.
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