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

Jungnickel, G., Frauenheim, T., Porezag, D., Blaudeck, P., Stephan, U., Newport, Robert J. (1994) Structural properties of amorphous hydrogenated carbon. IV. A molecular-dynamics investigation and comparison to experiments. Physical Review B: Condensed Matter and Materials Physics, 50 (10). pp. 6709-6716. ISSN 0163-1829. (doi:10.1103/PhysRevB.50.6709) (KAR id:19302)

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http://dx.doi.org/10.1103/PhysRevB.50.6709

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.

Item Type: Article
DOI/Identification number: 10.1103/PhysRevB.50.6709
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: J.M. Smith
Date Deposited: 20 May 2009 08:46 UTC
Last Modified: 28 May 2019 13:57 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/19302 (The current URI for this page, for reference purposes)
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