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Structural properties of amorphous hydrogenated carbon. IV. A molecular-dynamics investigation and comparison to experiments

1994; American Physical Society; Volume: 50; Issue: 10 Linguagem: Inglês

10.1103/physrevb.50.6709

1095-3795

G. Jungnickel, Thomas Frauenheim, D. Porezag, P. Blaudeck, U. Stephan, Robert J. Newport,

Advanced Physical and Chemical Molecular Interactions

Hydrogenated amorphous carbon structures, a-C:H, with densities of 1.8 and 2.0 g/${\mathrm{cm}}^{3}$, have been generated by semiempirical density-functions (DF) molecular-dynamics (MD) rapid cooling of a liquid phase of 128 carbon and 64 hydrogen atoms within periodically arranged cubic supercells. The electronic bonding properties of the model structures are analyzed within a local-orbital description. The structural properties are compared to relevant statistical and diffraction data obtained by neutron scattering and NMR in order to achieve a fundamental understanding of structure-related properties on the molecular level of chemical bonding.