Stability and structure of amorphous hydrogenated carbons - a molecular dynamic investigation

Blaudeck, P., Frauenheim, T., Jungnickel, G., Stephan, U. (1993) Stability and structure of amorphous hydrogenated carbons - a molecular dynamic investigation. Solid State Communications, 85 (12). pp. 997-1000. ISSN 0038-1098. (doi:10.1016/0038-1098(93)90153-e) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:20804)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL: https://doi.org/10.1016/0038-1098(93)90153-e

Abstract

An approximate ab initio local-orbital quantum molecular dynamics is used to study the stability and structure of quenched amorphous hydrogenated carbons dependent on the mass density for different fixed hydrogen concentrations. Comparing the total structure energies for supercell clusters of equal composition and atom number we obtain the stable phase line for optimal chemical bonding corresponding to certain mass densities. We present a structural analysis of the most stable a-C:H modifications and discuss the cluster effects which in turn are mediated by the incorporated hydrogen.

Item Type:	Article
DOI/Identification number:	10.1016/0038-1098(93)90153-e
Subjects:	Q Science > QC Physics
Divisions:	Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	R.F. Xu
Date Deposited:	09 Oct 2009 16:45 UTC
Last Modified:	05 Nov 2024 09:58 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/20804 (The current URI for this page, for reference purposes)

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