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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Official URL: 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:	Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	J.M. Smith
Date Deposited:	20 May 2009 08:46 UTC
Last Modified:	16 Nov 2021 09:57 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/19302 (The current URI for this page, for reference purposes)

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