First of all I'd like to say that I'm very new to this so i still don't understand the theory and technical terms associated with it.
I know similar this question has been asked a lot of time about modelling and i have got the softwares to use like material studio, Gaussview, avagadro but i wanted to ask if creating nanoparticles of different shapes of metal oxides are possible?
And also wanted to ask about what should be done following the modelling? I read in papers they did gaussian optimization by DFT with B3LYP/6-311G(d,p) basis set , so doing this for all nanparticles modelling with same basis set will be okay? Rr does different nanoparticle of different atoms needs different parameters to be set?
Thanks a lot.
Sahas Pokharel
Hi
It is not compulsory for all nano modelling you can analyse what else atoms exist in your nano so you can decide basis set accordingly and you can go to below link you will find many basis set which covers different atoms.
https://www.basissetexchange.org/
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