Author Topic: Significance of 'Other neighboring bond breakings after geometry optimization'!  (Read 262 times)

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Offline IndranilM

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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.

Offline mlee

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I am not sure what I can suggest. It is hard to say in the multiple interactions. But if you have the point case to see the physisorption, I would like to recommend a few more sampling.   

Offline IndranilM

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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??