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)

PDF Language: English
Download this file (PDF/3MB)
Request a format suitable for use with assistive technology e.g. a screenreader
Official URL: http://dx.doi.org/10.1103/PhysRevB.50.6709
Additional URLs: http://prola.aps.org/abstract/PRB/v50/i1...

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
Institutional Unit:	Schools > School of Engineering, Mathematics and Physics > Physics and Astronomy
Former Institutional Unit:	Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	J.M. Smith
Date Deposited:	20 May 2009 08:46 UTC
Last Modified:	20 May 2025 09:33 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/19302 (The current URI for this page, for reference purposes)

University of Kent Author Information

Newport, Robert J..

Creator's ORCID:
CReDIT Contributor Roles:

Depositors only (login required):

Altmetric

Total Views

Total unique views of this page since July 2020. For more details click on the image.