I have placed some water molecules with Na Cl ions over a graphene surface to observe the changes in charge density of the surface. Using the Denchar utility, I find no changes with respect to the previous calculations performed with only a graphene surface. As per the papers I read, charge density shall increase just beneath the sodium molecule.
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Anjna Devi Mam, I have built a graphene slab over which placed a sodium ion. I have done pseudo potential correction in the ion but it seems to have no interaction with the graphene surface. In theory, the sodium ion should drag some electrons beneath it over the graphene surface. Can you help me on where I am doing wrong? The mesh cutoff and kpoints have been optimized.
Zubair Al Ebad From the files you have provided it seems that you have done single point calculation. As the adsorption distance is higher, you have observed the weak interaction and it reflects in the charge density. First, I would recommend you to optimize your whole system, then take scf run.
Swapnil Deshpande I have done system optimization and ran the scf again. still no change. At first I have optimized the cutoff and then the kpoints (didn't do for the lattice as it is a known one). Isn't this the conventional process? Also I have done pseudopotential correction in Na and Cl to make them ions (because they remain as ions in a solution). Please let me know..
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