Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls

E. Borissenko, F. Porcher, I. Jui Hsu, Yu Wang, K. Kato, M. Takata, M. Souhassou, C. Lecomte

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

Abstract

Powder, and seldom single crystal diffraction, provides the first structural information about zeolites. However, because it is unable to take account of local defects or disorder, diffraction has to be supplemented ancillary information e.g. from local spectroscopies. The resulting structure may be used subsequently as a starting point for molecular dynamics/Monte Carlo studies of (guest-host) systems that gives in their turn new insight on the structural hypotheses assumed during diffraction data refinement.

Original languageEnglish
Title of host publicationZeolites and related materials
Subtitle of host publicationTrends, targets and challenges
EditorsAntoine Gedeon, Pascale Massiani, Florence Babonneau
Pages721-724
Number of pages4
EditionSUPPL. PART A
DOIs
Publication statusPublished - 2008
Externally publishedYes

Publication series

NameStudies in Surface Science and Catalysis
NumberSUPPL. PART A
Volume174
ISSN (Print)0167-2991

Keywords

  • Diffraction
  • Guest-host interactions
  • Modeling
  • XAFS

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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