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

Jungnickel, G. and Frauenheim, T. and Porezag, D. and Blaudeck, P. and Stephan, U. and 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. (Full text available)

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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
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: J.M. Smith
Date Deposited: 20 May 2009 08:46
Last Modified: 03 Jun 2014 08:12
Resource URI: http://kar.kent.ac.uk/id/eprint/19302 (The current URI for this page, for reference purposes)
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