Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

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

Siddheshwar Chopra

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,

[ Previous ] [ Next ] [ Index ]           Mon Feb 2 '15 11:54am
[ Reply ] [ Edit ] [ Delete ]           This message read 428 times