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

G. Jungnickel, Th. Frauenheim, D. Porezag, P. Blaudeck, U. Stephan, and R. J. Newport
Phys. Rev. B 50, 6709 – Published 1 September 1994
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Abstract

Hydrogenated amorphous carbon structures, a-C:H, with densities of 1.8 and 2.0 g/cm3, 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.

  • Received 31 May 1994

DOI:https://doi.org/10.1103/PhysRevB.50.6709

©1994 American Physical Society

Authors & Affiliations

G. Jungnickel, Th. Frauenheim, D. Porezag, P. Blaudeck, and U. Stephan

  • Institute of Physics, Technical University of Chemnitz-Zwickau, D-09107 Chemnitz, Germany

R. J. Newport

  • Physics Laboratory, The University, Canterbury, Kent CT2 7NR, United Kingdom

See Also

Structural properties of amorphous hydrogenated carbon. I. A high-resolution neutron-diffraction study

J. K. Walters, P. J. R. Honeybone, D. W. Huxley, R. J. Newport, and W. S. Howells
Phys. Rev. B 50, 831 (1994)

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Vol. 50, Iss. 10 — 1 September 1994

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