Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers report N-H bond from their XPS results too but did not incorporate it into their modelling while some did include the N-H bond.
This confuses me, logically I feel like it should include the N-H bond so that the modelling is closer to the experimental case. However, is there any specific reason they do not include H-bond for modelling?
Incorporating the N-H bond into the model brings it closer to the experimental situation; however, this may result in an increased computational burden and potential instability of the system. Some researchers may choose to exclude this bond from their modelling to reduce computational costs, given that the N-H bond has been shown to have minimal impact on specific properties. Nevertheless, if the objective is to achieve complete alignment with experimental outcomes, it may be advantageous to include the N-H bond.
Dear Zi, where do you exactly want to add N-H bonds?
For modelling n-dimensional carbon or carbon/nitrogen structures we usually add dangling H bonds at the edges. For example, C-H at the edge of a carbon nanotube, C-H at the edge of a graphene sheet, etc... This make sure all atoms will contain their octet completed (i.e., four bonds or 8 electrons in the valence shell of carbon).
In your case, I assume dangling H bonds should be added to amine or triazole terminals, check your system, and complete the octet in N as needed.
Please take into account that protonating the triazine rings or imine is a different situation, so you should consider it carefully. You are probably interested in the neutral system; but some experimental observations might be explained with the protonated system.
Best, Pablo
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