Typically we solve the structure of materials using x-ray crystallography, a mature but powerful method. 3D structures are reconstructed from just the measured diffraction intensities and little or no other prior knowledge. However, crystallography - PowerPoint PPT Presentation

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Typically we solve the structure of materials using x-ray crystallography, a mature but powerful method. 3D structures are reconstructed from just the measured diffraction intensities and little or no other prior knowledge. However, crystallography

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Typically we solve the structure of materials using x-ray crystallography, a ... D. M. Cherba, P. M. Duxbury, W. F. Punch and S. J. L. Billinge, Ab initio solid ... – PowerPoint PPT presentation

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Title: Typically we solve the structure of materials using x-ray crystallography, a mature but powerful method. 3D structures are reconstructed from just the measured diffraction intensities and little or no other prior knowledge. However, crystallography


1
Typically we solve the structure of materials
using x-ray crystallography, a mature but
powerful method. 3D structures are reconstructed
from just the measured diffraction intensities
and little or no other prior knowledge. However,
crystallography breaks down for nanoparticles and
nanostructured materials. There is currently no
ab-initio structure solution method for
nanoparticles. We recently demonstrated an
algorithm that can reconstruct the structure of
inorganic nanoclusters from diffraction data
using the atomic pair distribution function (PDF)
method. Clusters up to 150 atoms have been
reconstructed from ideal data and the C60
molecule determined from real PDF data. This
breakthrough opens the way to ab-initio structure
solution of inorganic nanoparticles
(a) Neutron diffraction data from solid C60. (b)
the PDF of the individual C60 molecules extracted
from the data. (c) and (d) show the structures
reconstructed from the data using our recently
developed LIGA algorithm. The correct structure,
(d), is obtained when noise in the data is
accounted for.
P. Juhas, D. M. Cherba, P. M. Duxbury, W. F.
Punch and S. J. L. Billinge, Ab initio solid
state nano-structure determination, Submitted.
(2005).
2
Societal Impact Recent revolutions in materials
science and molecular biology quickly followed
from our ability to study the atomic scale
structure of materials and biological molecules,
respectively. The ongoing nanotechnology
revolution will also be greatly facilitated by a
robust ability to solve the structure of complex
nanoparticles and nanostructured materials
something that is not currently possible. Our
developments in ab-initio structure solution from
PDF data do not represent a complete solution,
but a useful first step, in the solution of this
problem that will have far-reaching impact on
nanotechnology.
Education 7th and 8th graders try to build a C60
molecule, a hands-on demonstration of
nanoscience, as part of the NIRT portion of the
2005 Sensing our World summer camp at Michigan
State University, one of our K12 outreach
projects.
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