I have synthesized NiO nanoparticles, which match with JCPDS no 01-073-1523, can I directly take parameters (a, b, c) from JCPDS file for molecular docking?
Dear Pooja Bhatia
I fully agree with Nilay Maji, it is necessary to fit the experiment to avoid indirectly effects influences, such as particle size, strain, poor monochromatic wavelength, even packing issues.
Fullprof is a free Rietveld fitting Program. Only after modeling the usual cited possible effects, the real experimental lattice parameters must be taken.
You may use the reference lattice parameters as a guideline for the validation of the fitting results.
Best regards,
WNM
Hii,
You cannot use the lattice parameters from JCPDS file. JCPDS is some sort of a standard reference to compare your synthesized sample. You can calculate the lattice parameter from the interplanar spacing equation. For that, you have to do the peak fitting of corresponding peak using pseudo voigt shape function through origin. This is the simple way.
However the other method you can do Rietveld Refinement using FullProf Software. This will give you best results. If you are seeking any help regarding refinement, then please let me know.
You can also follow my paper on NiO
https://doi.org/10.1016/j.mseb.2021.115459
Hi Pooja,
JCPDS No. 73-1523 is a reference stating that the position of the diffraction angles (the Bragg angles) of the crystalline phase contained in your sample is the same as the position of the Bragg angles of the crystalline phase in JCPDS No. 73-1523, not to claim the lattice constant data contained in JCPDS No. 73-1523.
Why is that?
There are many factors causing it. One of them is maybe because the experimental conditions/fabrication process of your sample may be different from the experimental conditions of the sample in JCPDS No. 73-1523.
In terms of determining the lattice constant of the crystalline phase of your sample, all you have to do is refine the x-ray diffraction pattern of your sample using the Rietveld method and certain software. The FIRST step is that you have to model the x-ray diffraction pattern of your sample based on the crystallographic data (taken from the JCPDS data No. 73-1523); and if necessary supplemented with crystallographic data from other sources/databases, (e.g. from the inorganic crystal structure database - ICSD, for inorganic samples) to obtain data on various atoms and positions of
each of these atoms relative to the three crystallographic axes.
Why is that? because the data on the various atoms and their positions need to be included in the modeling process, but they are not available in JCPDS No. 73-1523.
The SECOND step is to do a match/refinement between the two patterns (i.e. the pattern from the modeling results and the experimental pattern of your sample).
When the results of your refinement are successful (i.e. figure of merit and goodness of fit data meet the criteria), the output of the refinement process can be used for further analysis.
One of the output data from the successful refinement process is lattice parameters. By having that, the lattice parameter data becomes the lattice parameter data of your sample so you have the right to claim it as your sample's lattice parameter data.
I hope this helps.
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