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Re: Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes??

Siddheshwar Chopra
sidhusai@gmail.com


Dear Users and Alex Sir,
Somebody share his/her knowledge regarding the question. Please discuss this. Any responses will be welcomed.

Kind Regards,


On Mon Feb 2 '15 11:54am, Siddheshwar Chopra wrote
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>Dear Users,
>Can we use FIREFLY to study the hydrogen storage/coverage on any nanosheets/flakes? The sole idea of this question is that we NEED to saturate the ends of the flakes with hydrogen, for DFT runs. But in case if I need to study the hydrogen storage, then I will need NO hydrogen containing parent sheet/flake... On this now we can stepwise increase hydrogen content.
>Please anybody discuss this application. Anybody working on this using FIREFLY? The papers available are using VASP,DMol etc. packages. I want to use FIREFLY to do this.

>Kind Regards,


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