Nanoscale Order in Molecular Systems from Single Crystal Diffuse Scattering
Darren J. Goossens A B and T. Richard Welberry A
+ Author Affiliations
- Author Affiliations
A Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.
B Corresponding author. Email: goossens@rsc.anu.edu.au
Australian Journal of Chemistry 67(12) 1807-1812 https://doi.org/10.1071/CH14229
Submitted: 10 April 2014 Accepted: 23 May 2014 Published: 4 August 2014
Abstract
Diffuse scattering – the coherently scattered intensity that is not localised on the reciprocal lattice – contains a wealth of information about the local order (order on the nanoscale) in crystalline materials. Since molecules and atoms will respond most strongly to their local chemical environments, it is a valuable tool in understanding how structure leads to properties. However, at present its collection and analysis are relatively specialised. Monte Carlo (MC) computer simulation of a model structure has become a powerful and well-accepted technique for aiding the interpretation and analysis of diffuse scattering patterns. Its great strength is its flexibility – as long as an MC energy can be defined, a model can be developed and tested. At one extreme a very simplified model may be useful in demonstrating particular qualitative effects, while at the other a quantitative and very detailed description of disordered structures can be obtained. Examples discussed include new results concerning p-chloro-N-(p-chloro-benzylidene)aniline, a molecule showing various degrees of molecular flexibility.
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