Abstract
An approximate ab initio local-orbital quantum molecular dynamics is used to study the stability and structure of quenched amorphous hydrogenated carbons dependent on the mass density for different fixed hydrogen concentrations. Comparing the total structure energies for supercell clusters of equal composition and atom number we obtain the stable phase line for optimal chemical bonding corresponding to certain mass densities. We present a structural analysis of the most stable a-C:H modifications and discuss the cluster effects which in turn are mediated by the incorporated hydrogen.
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