H2 on Silicene

Hi,


Right now i’m trying to model the interaction of h2 molecule on silicene. The tersoff potential is for bonded pair but the H2 on Silicene is not bonded. Rather, it only experience the van der waals force. I have tried to model it with the modified tersoff potential, but only the silicene is vibrating. Do i need to add another potential?


Thanks,


Miq



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Hi,

Right now i'm trying to model the interaction of h2 molecule on silicene.
The tersoff potential is for bonded pair but the H2 on Silicene is not
bonded. Rather, it only experience the van der waals force. I have tried to
model it with the modified tersoff potential, but only the silicene is
vibrating. Do i need to add another potential?

​this sounds like a question you need to discuss with your adviser.

axel.​

Selecting the proper potential is indeed beyond the scope of the list. Yet, your problem could relate to so many other things… your H2 may not be feeling the Silicene because your potential params lead to nearly vanishing interactions, you may have placed the H2 beyond the cutoff region for the potential, you may not be time integrating the H2 and the list goes on…
Carlos