Functionaliation of SnO2 with graphene

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Functionaliation of SnO2 with graphene

Postby annier » Sun Jul 17, 2016 12:30 pm

Hi,
If i want to draw the structure of SnO2-graphene interface, on what basis i choose the parameters such as h,k,l and supercells?
Or, in general for DFT calculation, what are the most important theoretical parameters that guide the correct input molecular/crystal structures for abinit or quantum espresso software?

Yours Sincerely,
Anil Kunwar
annier
 
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