Computational materials synthesis .3. Synthesis of hydrogenated amorphous carbon from molecular precursors

A simple tight-binding model is used to simulate the synthesis of a range of hydrogenated amorphous carbons having differing compositions and formed under differing processing conditions from benzene and ethene molecular precursors. The resultant structures are analyzed and we find both olefinic and delocalized pi-bonding systems. In the more dense structures we find highly defected graphitic inclusions crosslinked by fourfold coordinated carbon atoms. In the less dense structures we find chains, weakly attached rings, and large voids. There are both similarities and differences in the structures from different molecular precursors.