before this i manually add atoms on graphene surface to make gas molecules. Is this the correct way?
Or see the following subjects in the tutorial of Material Studio;
1) Adsorption of CO onto a Pd(110) surface.
2) Determining the location of SO2 on the Ni(111) surface with Adsorption Locat
Hi,
you should try metropolis MC in SORPTION module in MS. Try to build your cell as tight as possible e.g. Graphene layer at the bottom of the cell, tight from 4 edges, then briefly estimate the upper empty volume. To do this, you should find the end-to-end distance of your molecule from long and short axes. In addition, the approximate molecule to surface distance is necessary:
empty place necessary (in angstrom)= (long axis end-to-end distance) + apprx. molecule to surface interaction distance.
if there is not enough place for molecules to be adsorbed, job fails. hope this works..
Thank you so much Berkay Sütay for your answer. I try it. However, it didn't work.
lower the density of molecules on surface , and Relax the molecules, they should get adsorbed on surface , you can fix the graphene sheet to facilitate the methodology, but its your compromise.
it should work. please try to adjust your pressure interval. maybe it will be OK to repeat the simulation with different fugacity intervals. sorption module works quite well for such studies.
You can manually add atoms on graphene surface using Material Studio, but it is better to use adsorption locator tool, this tool give you the best sites on a substrate, see Adsorption locator tutorials.
Or see the following subjects in the tutorial of Material Studio;
1) Adsorption of CO onto a Pd(110) surface.
2) Determining the location of SO2 on the Ni(111) surface with Adsorption Locat
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