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

Blaudeck, P. and Frauenheim, T. and Jungnickel, G. and 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. (The full text of this publication is not available from this repository)

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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
Subjects: Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: R.F. Xu
Date Deposited: 09 Oct 2009 16:45
Last Modified: 09 Oct 2009 16:45
Resource URI: http://kar.kent.ac.uk/id/eprint/20804 (The current URI for this page, for reference purposes)
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