Reg mesoporous carbon model

[Ravichandar BabaRao]

Dear all,

Could anyone help me in sovling my problem?

1. I had x-ray powder diffraction data for the synthesis of mesoporous
carbon, however the structure is amorphous in nature but ordered
showing hexagonal symmetry.
2. To get a reasonable model from the XRD data, is it possible for me
to use RMCProfile to do this job.
3. Also, I don’t have the initial configuration file to start the run,
in what way I can get the initial configuration file.


Thanks in advance

Ravi

[Martin Dove]

This problem is very amenable to analysis with RMCProfile. However,
just having powder diffraction data is not enough – you will need to
ensure that you have done a careful job on subtracting the
backgrounds, and you also need to have data that go to higher Q (= 4
Pi sin (theta) / lambda) than can be achieved with Cu Kalpha
radiation. You don't mention which radiation you have however; Mo
could be enough if you can do a careful Fourier transform.

The initial configuration needs to be generated by yourself. There are
various ways to do this, but we can discuss this once you have
established that your data are appropriate.

Martin Dove

On May 26, 8:06 pm, Ravichandar BabaRao

[Ravichandar BabaRao]

Hi,

Thanks for your reply and suggestion. As I am a computational guy, i dont have much idea about the technique used in characterizing the material. I need to talk to the guy who did this and get more information. I will get back to you once i have the information.

 

Thanks once gain for you kind help.

 

Ravi