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QuantumATK => General Questions and Answers => Topic started by: dprai on April 8, 2023, 19:02

Title: How to visualise the PDOS of passivated and adsorbed hydrogen atom in NRs?
Post by: dprai on April 8, 2023, 19:02

Dear Experts,

I am performing hydrogen molecules sensor calculation in a H-passivated nanoribbons system. When I'm running the PDOS calculation, the H-s orbital contribution for passivated and the adsorbed atoms cannot be distinguished in the PDOS plot as the output in given for cumulative H-s orbital.

I want to know the approach through which we can visualize the orbital contribution of passivated and adsorbed hydrogen atoms in the PDOS calculations.

Thanks in advance

Title: Re: How to visualise the PDOS of passivated and adsorbed hydrogen atom in NRs?
Post by: dprai on April 23, 2023, 20:47

Dear Dr. Anders and other  experts,
Do you have any suggestion on this one?

Title: Re: How to visualise the PDOS of passivated and adsorbed hydrogen atom in NRs?
Post by: Anders Blom on April 25, 2023, 22:34

Can you show the issue with pictures? You can project on each individual H atom and orbital, so you don't have to plot the cumulative effect.