Jungnickel, G. and Frauenheim, T. and Porezag, D. and Blaudeck, P. and Stephan, U. and Newport, R.J. (1994) Structural properties of amorphous hydrogenated carbon. IV. A molecular-dynamics investigation and comparison to experiments. Physical Review B, 50 (10). pp. 6709-6716. ISSN 1098-0121.
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.
|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:||30 May 2012 08:56|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/19302 (The current URI for this page, for reference purposes)|
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