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A Computer Modelling Study of the Structure of a-C:H

Published online by Cambridge University Press:  25 February 2011

D.W. Huxley ,
R.J. Newport ,
A.N. North  and
J.K. Walters
D.W. Huxley
Affiliation:
Physics Laboratory, The University, Canterbury, CT2 7NR, Kent, UK
R.J. Newport
Affiliation:
Physics Laboratory, The University, Canterbury, CT2 7NR, Kent, UK
A.N. North
Affiliation:
Physics Laboratory, The University, Canterbury, CT2 7NR, Kent, UK
J.K. Walters
Affiliation:
Physics Laboratory, The University, Canterbury, CT2 7NR, Kent, UK
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Abstract

Neutron diffraction data has been used as input to a computer-modelling algorithm based on the “Reverse Monte Carlo” technique. Using this method the positions of ∼ 5000 “atoms” in a box, with full periodicity, are altered until the associated model structure factor agrees with the analogous experimental curve to within errors. It is then possible to estimate the partial pair distribution functions (i.e. those associated with C-C, C-H and H-H correlations), bond angle distributions, coordination number distributions, etc. Whilst X-ray data is well-conditioned for the study of the carbon-carbon network, neutrons are sensitive to the interference terms involving hydrogen. We present an exploratory study of the effectiveness of the RMC method in this context, and suggest viable options for the future use of the method in model building.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 505
Copyright
Copyright © Materials Research Society 1992

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References

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