I calculated charge transfer taking place within a molecule adsorbed system and visualized the process using charge density difference (CDD) plot. I need to calculate the threshold value of charge transfer for the adsorption to occur.
Can anyone explain me how to establish a relationship between adsorption potential and charge transfer and subsequently how to calculate threshold value of charge transfer using this relationship ?
I think you can do that using quantum calculations ( for example using G09 program).
Regards,
Mostafa
Hi Mostafa Y Nassar
I am working on the adsorption of various gas molecules on Cu-doped MoS2 system.. I am asked to calculate the threshold value of charge transfer for the adsorption to occur.
I am using VASP 5.2 for the calculations. I calculated charge transfer using Bader charge analysis and used the software VESTA for charge density difference plot.
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