Ab initio simulations of the structure of amorphous carbon

By D. McCulloch, D. Mckenzie, C. Goringe. 2000

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Graphitization of amorphous carbons: A comparative study of interatomic potentials (2016, background): “Amorphous carbons It is well-known experimentally [69] and from ab initio simulations [70] that the sp(3) fraction of amorphous carbon varies linearly with density across a broad range.”
Hybrid carbon based nanomaterials for electrochemical detection of biomolecules (2017, background): “More importantly, although still underestimating experimental sp(3) fractions by about 10% at any given density, highly diamond-like a-C was finally successfully generated computationally, with up to 80% sp(3)-bonded carbons in the network [107].”
Molecular dynamics for low temperature plasma–surface interaction studies (2009, background): “Certain details of the potential, especially longer-range interactions, are known to be important to faithfully capture these different structures (McCulloch et al 2000, Marks 2002, Jäger and Belov 2003).”