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. (doi:https://doi.org/10.1103/PhysRevB.50.6709 ) (Full text available)
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 > Sciences > School of Physical Sciences > Functional Materials Group|
|Depositing User:||J.M. Smith|
|Date Deposited:||20 May 2009 08:46 UTC|
|Last Modified:||03 Jun 2014 08:12 UTC|
|Resource URI:||https://kar.kent.ac.uk/id/eprint/19302 (The current URI for this page, for reference purposes)|