Skip to main content

A Computer Modeling Study Of The Structure Of A-C-H

Huxley, D.W., Newport, Robert J., North, A.N., Walters, Jennifer (1992) A Computer Modeling Study Of The Structure Of A-C-H. MRS Online Proceedings Library, 270 . pp. 505-510. ISSN 0272-9172. (doi:10.1557/PROC-270-505) (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)

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. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1557/PROC-270-505

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.

Item Type: Article
DOI/Identification number: 10.1557/PROC-270-505
Additional information: SYMP ON NOVEL FORMS OF CARBON SAN FRANCISCO, CA, APR 27-MAY 01, 1992 MAT RES SOC
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: J.M. Smith
Date Deposited: 15 May 2009 13:28 UTC
Last Modified: 02 Jul 2019 10:37 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/15913 (The current URI for this page, for reference purposes)
  • Depositors only (login required):