Uncovering the intrinsic geometry from the atomic pair distribution function of nanomaterials

Ming Lei, Adam M R De Graff, Michael Thorpe, Stephen A. Wells, Asel Sartbaeva

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Atomic pair distribution functions are useful because they have an easy intuitive interpretation and can be obtained both experimentally and from computer-generated structure models. For bulk materials, atomic pair distribution functions are solely determined by the intrinsic atomic geometry, i.e., how atoms are positioned with respect to one another. For a nanomaterial, however, the atomic pair distribution function also depends on the shape and size of the nanomaterial. A modified form of the radial distribution function is discussed that decouples shape and size effects from intrinsic effects so that nanomaterials of any shape and size, sharing a common atomic geometry, map onto a universal curve, by using a form factor. Mapping onto this universal curve allows differences in the intrinsic atomic geometry of nanomaterials of various shapes and sizes to be directly compared. This approach is demonstrated on nanoscale amorphous and crystalline silica models. It is shown how form factors can be computed for arbitrary shapes and this is illustrated for tetrahedral nanoparticles of vitreous silica.

Original languageEnglish (US)
Article number024118
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number2
DOIs
StatePublished - Aug 6 2009

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Nanostructured materials
Distribution functions
distribution functions
Geometry
geometry
form factors
silicon dioxide
Fused silica
Model structures
Silicon Dioxide
curves
radial distribution
Silica
Nanoparticles
Crystalline materials
Atoms
nanoparticles
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Uncovering the intrinsic geometry from the atomic pair distribution function of nanomaterials. / Lei, Ming; De Graff, Adam M R; Thorpe, Michael; Wells, Stephen A.; Sartbaeva, Asel.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 80, No. 2, 024118, 06.08.2009.

Research output: Contribution to journalArticle

Lei, Ming ; De Graff, Adam M R ; Thorpe, Michael ; Wells, Stephen A. ; Sartbaeva, Asel. / Uncovering the intrinsic geometry from the atomic pair distribution function of nanomaterials. In: Physical Review B - Condensed Matter and Materials Physics. 2009 ; Vol. 80, No. 2.
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