Molecular Dynamics Simulations of the Structure of Amorphous Carbon Containing Nitrogen

D.R.McKenzie

Department of Applied and Plasma Physics

University of Sydney

A. Merchant and D.G. McCulloch

Department of Applied Physics R.M.I.T. University

Melbourne

We present the results of a full molecular dynamics simulation of the structure of amorphous carbons containing nitrogen. We used an ab initio approach based on the Car Parrinello method in the generalised gradient approximation. Three different concentrations of nitrogen were studied.

The local spin density approximation was used to study the effect of ionising the nitrogen site in order to understand the non volatile memory effect in some nitrogen doped carbons.

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Professor David McKenzie,
Head, Department of Applied Physics, A28
University of Sydney
NSW 2006, Australia
Tel: +61-2-9351 3577
Fax: +61-2-9351 7725
email: mckenzie@physics.usyd.edu.au
http://www.physics.usyd.edu.au/apphys/applied.html