CSIRO Publishing blank image blank image blank image blank imageBooksblank image blank image blank image blank imageJournalsblank image blank image blank image blank imageAbout Usblank image blank image blank image blank imageShopping Cartblank image blank image blank image You are here: Journals > Australian Journal of Chemistry   
Australian Journal of Chemistry
Journal Banner
  An international journal for chemical science
 
blank image Search
 
blank image blank image
blank image
 
  Advanced Search
   

Journal Home
About the Journal
New Editor-in-Chief
Editorial Structure
Contacts
For Advertisers
Content
Online Early
Current Issue
Just Accepted
All Issues
Virtual Issues
Special Issues
Research Fronts
Sample Issue
Covers
For Authors
General Information
Scope
Submit Article
Author Instructions
Open Access
For Referees
Referee Guidelines
Review an Article
For Subscribers
Subscription Prices
Customer Service
Print Publication Dates

blue arrow e-Alerts
blank image
Subscribe to our Email Alert or RSS feeds for the latest journal papers.

red arrow Connect with us
blank image
facebook twitter LinkedIn

Affiliated with RACI

Royal Australian Chemical Institute
Royal Australian
Chemical Institute


 

Article << Previous     |     Next >>   Contents Vol 67(12)

Nanoscale Order in Molecular Systems from Single Crystal Diffuse Scattering

Darren J. Goossens A B and T. Richard Welberry A

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 http://dx.doi.org/10.1071/CH14229
Submitted: 10 April 2014  Accepted: 23 May 2014   Published: 4 August 2014


 
PDF (1.4 MB) $25
 Export Citation
 Print
  
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.





References

[1]  B. D. Butler, T. R. Welberry, Acta Crystallogr. A 1993, 49, 736.
         | CrossRef |

[2]  B. E. Warren, B. L. Averbach, B. W. Roberts, J. Appl. Phys. 1951, 22, 1493.
         | CrossRef | CAS |

[3]  T. R. Welberry, Diffuse X-Ray Scattering and Models of Disorder 2004 (Oxford University Press: Oxford).

[4]  T. J. Hicks, Adv. Phys. 1996, 45, 243.
         | CrossRef | CAS |

[5]  D. J. Goossens, Acc. Chem. Res. 2013, 46, 2597.
         | CrossRef | CAS | PubMed |

[6]  N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, E. Teller, J. Chem. Phys. 1953, 21, 1087.
         | CrossRef | CAS |

[7]  M. Paściak, M. Wołcyrz, A. Pietraszko, S. Leoni, Phys. Rev. B 2010, 81, 014107.
         | CrossRef |

[8]  D. J. Goossens, A. P. Heerdegen, E. J. Chan, T. R. Welberry, Metall. Mater. Trans. A, 2011, 42, 23.
         | CAS |

[9]  J. C. Osborn, T. R. Welberry, J. Appl. Cryst. 1990, 23, 476.
         | CrossRef |

[10]  T. R. Welberry, D. J. Goossens, A. J. Edwards, W. I. F. David, Acta Crystallogr. A 2001, 57, 101.
         | CrossRef | CAS | PubMed |

[11]  T. R. Welberry, B. D. Butler, A. P. Heerdegen, Acta Chim. Hung. 1993, 130, 327.
         | CAS |

[12]  T. R. Welberry, B. D. Butler, J. Appl. Cryst. 1994, 27, 205.
         | CrossRef | CAS |

[13]  T. R. Welberry, Acta Crystallogr. A 2000, 56, 348.
         | CrossRef | PubMed |

[14]  T. Weber, M. A. Estermann, H. B. Bürgi, Acta Crystallogr. 2001, 57, 579.
         | CrossRef | CAS |

[15]  T. R. Welberry, D. J. Goossens, D. R. Haeffner, P. L. Lee, J. Almer, J. Synchrotron Radiat. 2003, 10, 284.
         | CrossRef | CAS | PubMed |

[16]  M. A. Estermann, W. Steurer, Phase Transit. 1998, 67, 165.
         | CrossRef | CAS |

[17]  E. J. Chan, T. R. Welberry, D. J. Goossens, A. P. Heerdegen, A. G. Beasley, P. J. Chupas, Acta Crystallogr. B 2009, 65, 382.
         | CrossRef | CAS | PubMed |

[18]  E. J. Chan, T. R. Welberry, Acta Crystallogr. B 2010, 66, 260.
         | CrossRef | CAS | PubMed |

[19]  E. J. Chan, A. D. Rae, T. R. Welberry, Acta Crystallogr. B 2009, 65, 509.
         | CrossRef | CAS | PubMed |

[20]  G. Filippini, A. Gavezotti, Acta Crystallogr. B 1993, 49, 868.
         | CrossRef |

[21]  A. Bondi, J. Phys. Chem. 1964, 68, 441.
         | CrossRef | CAS |

[22]  E. J. Chan, T. R. Welberry, D. J. Goossens, A. P. Heerdegen, J. Appl. Cryst. 2010, 43, 913.
         | CrossRef | CAS |

[23]  E. J. Chan, D. J. Goossens, Acta Crystallogr. B 2012, 68, 80.
         | CrossRef | CAS | PubMed |

[24]  J. M. Hudspeth, D. J. Goossens, T. R. Welberry, J. Appl. Cryst. 2014, 47, 544.
         | CrossRef | CAS |

[25]  T. R. Welberry, T. Proffen, M. Bown, Acta Crystallogr. A 1998, 54, 661.
         | CrossRef |

[26]  T. R. Welberry, D. J. Goossens, A. J. Edwards, W. I. F. David, Acta Crystallogr. A 2001, 57, 101.
         | CrossRef | CAS | PubMed |

[27]  D. J. Goossens, T. R. Welberry, A. P. Heerdegen, A. J. Edwards, Z. Kristallogr. 2005, 220, 1035.
         | CrossRef | CAS |

[28]  J. Bernstein, I. Izak, J. Chem. Soc., Perkin Trans. 2 1976, 429.
         | CrossRef | CAS |

[29]  J. Bernstein, G. M. J. Schmidt, J. Chem. Soc., Perkin Trans. 2 1972, 951.
         | CrossRef | CAS |

[30]  D. J. Goossens, M. J. Gutmann, Phys. Rev. Lett. 2009, 102, 015505.
         | CrossRef | CAS | PubMed |

[31]  J. M. Hudspeth, D. J. Goossens, T. R. Welberry, M. J. Gutmann, J. Mater. Sci. 2013, 48, 6605.
         | CrossRef | CAS |


   
Subscriber Login
Username:
Password:  

 


    
Legal & Privacy | Contact Us | Help

CSIRO

© CSIRO 1996-2015