Messages

1

General Questions and Answers / Re: Significance of 'Other neighboring bond breakings after geometry optimization'!

« on: January 6, 2021, 18:16 »

Thank you Mlee for your reply.
I have tested that for 3 repetitive cases or sampling, but the same simulations have occurred i.e. other neighboring functional group or its related bond breaking, after geometry optimization.
 
That's y I have asked for suggestions regarding that.
Though the target was the investigation of physical adsorption (VdW) of one gas molecule on 'A' functional group, but after geometry optimization, the result shows group 'A' remained the same after the adsorption of that gas molecule, however, its neighboring 'C' and 'D' functional groups break down.

Whats does it actually signifies there? Instead of physisorption, only chemisorption of the gas is possible onto the structure??

2

General Questions and Answers / Significance of 'Other neighboring bond breakings after geometry optimization'!

« on: January 5, 2021, 18:42 »

Can anyone please tell me what's the physical significance of 'Other neighboring functional group or its related bond breaking, after geometry optimization'.
For example, in a graphitic structure, let's assume 5 functional groups (e.g. A, B, C, D, and E) are there.
During physical adsorption (VdW) of one gas molecule on 'A' functional group or position, after geometry optimization, the result shows group 'A' remained the same after the adsorption of that gas, however, its neighboring 'C' and 'D' functional groups break down.
Whats does it signifies? No physisorption is possible there for that gas and only chemisorption of the gas is possible onto the structure? Please suggest.

3

General Questions and Answers / Re: Multilayer simulation of any material

« on: December 18, 2020, 18:30 »

Thank you very much mlee for your reply.

4

General Questions and Answers / Multilayer simulation of any material

« on: December 17, 2020, 18:27 »

In QW ATK, for multilayer simulation (let's assume n=4) of any material (multiple nanosheets of that material), Is the vacuum region consideration necessary (which is normally used to avoid periodic interaction during monolayer simulation)?? If so, what will be the approx vacuum region for above the 1st layer and below the nth layer (here, n=4)?

5

General Questions and Answers / Re: Inter-comparison between two different supercells having large and small size

« on: December 14, 2020, 15:49 »

Thank you Filipr for your reply.

6

General Questions and Answers / Re: Inter-comparison between two different supercells having large and small size

« on: December 14, 2020, 12:11 »

Thank you so much Filipr for your reply.
May be I'm not clear to you in my earlier query. I'm elaborating this for your further clearance. Please note:
1. I have considered single isolated absorbant (e.g. CO) for each cases
2. I have prepared two supercells of dimensionality (3*3*1) and (6*6*1), separately

I want to know will there any significant difference in binding energy between them? For example, (3*3*1) supercell with single isolated absorbant (at the center position) and (6*6*1) supercell single isolated absorbant (at the center position)
or for both the cases (small supercell and large supercell) , the binding energy of the single isolated absorbant will be nearly equal?

7

General Questions and Answers / Inter-comparison between two different supercells having large and small size

« on: December 12, 2020, 18:53 »

Hi,
Can you please help me with one query?
I want to know how the binding energy (adsorption energy) varies with 'supercell size/dimensionality'.
For example, I have two supercells (3*3*1) and (6*6*1) and I want to calculate the binding energy of one gas molecule (e.g physisorption of hydrogen/CO) in a similar substrate material (e.g. graphene) for both cases (viz. large supercell and small supercell of the same material, graphene). Will there any significant difference in binding energy between them? or for both the cases of small supercell and large supercell ((3*3*1) and (6*6*1)), the binding energy will be nearly equal?

8

General Questions and Answers / Query on Transmission Path

« on: December 2, 2016, 14:35 »

The transmission pathway "Magnitude bar" of my current simulation is something 0.XX to 0.YY , I want to scale that magnitude bar of  the transmission pathway in range (integer)  like 0 to 1. How do I get it?