EXAFS figures 10-17-08. 8a-sites Dopant @ (0, 0, 0) 1 st Neighbor @ 2.45Å Δ=(1/4, 1/4, 1/4) 2 nd...
-
date post
21-Dec-2015 -
Category
Documents
-
view
215 -
download
0
Transcript of EXAFS figures 10-17-08. 8a-sites Dopant @ (0, 0, 0) 1 st Neighbor @ 2.45Å Δ=(1/4, 1/4, 1/4) 2 nd...
EXAFS figures 10-17-08
8a-sites• Dopant @ (0, 0, 0)• 1st Neighbor @ 2.45Å
Δ=(1/4, 1/4, 1/4)• 2nd Neighbor @ 4.00Å
Δ=(1/2, 1/2, 0)
8b-sites• Dopant @ (½, ½, ½)• 1st Neighbor @ 2.45Å
Δ=(1/4, 1/4, 1/4)• 2nd Neighbor @ 2.83Å
Δ=(1/2, 0, 0)
• 8a doesn’t have Δ=(1/2,0,0) neighbors.
Possible 8b
Noise to 10A
Co Data Sets Mn Data Sets
Data Reproducibility
Data Reproducibility
Data Reproducibility
Data Reproducibility
Data Reproducibility
Data Reproducibility
Searching for Candidate Models
• Looking for peak positions in EXAFS• Looking for physicality of dopant positions in
3D rendering• All models using parameters:– Amp=0.1– Sig2=0.003– Others=0
• For comparison, previous models: Amp=0.4
16c-sites
16c-sites w/Dopant Neighbor
• Dopant @ (1/8, 1/8, 1/8)• 1st Neighbor @ 1.22Å
Δ=(1/8, 1/8, 1/8)• 2nd Neighbor @ 2.00Å
Δ=(1/4, 1/4, 0)
32e-sites
32e-sites w/Dopant Neighbor
• Dopant @ (7/8, 7/8, 7/8)• 1st Neighbor @ 1.22Å
Δ=(1/8, 1/8, 1/8)• 2nd Neighbor @ 2.00Å
Δ=(1/4, 1/4, 0)
16d-sites
• Dopant @ (5/8, 5/8, 5/8)• 1st Neighbor @ 2.00Å
Δ=(1/4, 1/4, 0)• 2nd Neighbor @ 2.45Å
Δ=(1/4, 1/4, 1/4)
48f at x=0.25
• Dopant @ (1/4, 0, 0)• 1st Neighbor @ 1.41Å
Δ=(1/4, 0, 0)• 2nd Neighbor @ 2.00Å
Δ=(1/4, 1/4, 0)
With all Dopant positions filledWith one Dopant Only