scholarly journals Reduced density function analysis of titanium dioxide doped tantalum pentoxide

2012 ◽  
Vol 371 ◽  
pp. 012058 ◽  
Author(s):  
K Evans ◽  
R Bassiri ◽  
I Maclaren ◽  
S Rowan ◽  
I Martin ◽  
...  
SoftwareX ◽  
2017 ◽  
Vol 6 ◽  
pp. 185-192 ◽  
Author(s):  
Janaki Shanmugam ◽  
Konstantin B. Borisenko ◽  
Yu-Jen Chou ◽  
Angus I. Kirkland

Author(s):  
David Cockayne ◽  
David McKenzie

The technique of Electron Reduced Density Function (RDF) analysis has ben developed into a rapid analytical tool for the analysis of small volumes of amorphous or polycrystalline materials. The energy filtered electron diffraction pattern is collected to high scattering angles (currendy to s = 2 sinθ/λ = 6.5 Å-1) by scanning the selected area electron diffraction pattern across the entrance aperture to a GATAN parallel energy loss spectrometer. The diffraction pattern is then converted to a reduced density function, G(r), using mathematical procedures equivalent to those used in X-ray and neutron diffraction studies.Nearest neighbour distances accurate to 0.01 Å are obtained routinely, and bond distortions of molecules can be determined from the ratio of first to second nearest neighbour distances. The accuracy of coordination number determinations from polycrystalline monatomic materials (eg Pt) is high (5%). In amorphous systems (eg carbon, silicon) it is reasonable (10%), but in multi-element systems there are a number of problems to be overcome; to reduce the diffraction pattern to G(r), the approximation must be made that for all elements i,j in the system, fj(s) = Kji fi,(s) where Kji is independent of s.


1998 ◽  
Vol 54 (3) ◽  
pp. 345-350 ◽  
Author(s):  
L. E. Hall ◽  
D. R. McKenzie ◽  
R. L. Davis ◽  
M. I. Attalla ◽  
A. M. Vassallo

A mixture of C60D36 with 24.5 \pm 4.5% C60 by weight has been analysed by neutron diffraction techniques. The diffraction data was converted to a reduced density function G(r) by Fourier transformation. The C60 component of the G(r) was subtracted out. This enabled a comparison for five molecular models of C60D36, with symmetries T, Th , S 6 and two D 3 d isomers, with the experimental G(r). This specimen of C60D36 was found to be best described by a T symmetry isomer, in agreement with 13C NMR and IR data for C60H36 [Attalla et al. (1993). J. Phys. Chem. pp. 6329–6331].


1979 ◽  
Vol 63 (2) ◽  
pp. 369-375 ◽  
Author(s):  
S. Schiller ◽  
U. Heisig ◽  
K. Steinfelder ◽  
J. Strümpfel

2015 ◽  
Vol 129 ◽  
pp. 156-167 ◽  
Author(s):  
Yumin Chen ◽  
C. Jim Lim ◽  
John R. Grace ◽  
Junying Zhang ◽  
Yongchun Zhao ◽  
...  

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