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Charge density difference plots in VESTA from Quantum Espresso files?
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Posted by
Naamsigna Dave
Charge density difference plots in VESTA from Quantum Espresso files?
I am trying to plot the charge density differences for formaldehyde-SnO2 (110) gas adsorption model. Firstly, I generated the cube files for the following,i) formaldehyde +SnO2 model (gas+surface)ii) formaldehyde (gas.cube)iii) SnO2 (surface.cube)Then I went to VESTA, and imported all the three cube files, and used the formula,Charge density difference = (gas+surface).cube - surface.cube - gas.cube It must be noted that I used the same slab sizes and k-point grids for all the three systems. The outcome has been attached as an image to this question. My question is, I do not see any charge density distribution on the gas molecule, it's all among the surface atoms. What can I infer from this? As I have referred to papers, the charge density difference plots are mostly concentrated around the gas molecule and the site of the surface to which it is attached.
