Author Topic: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons  (Read 4740 times)

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Offline MaryamNazirfakhr

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Hello   :)

I would like to know that ,what are the proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons?

Regards

Offline Anders Blom

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I wouldn't trust any Huckel parameter combination for that kind of system

Offline Subhban15

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Then which calculator should one go for such a system?

Offline ams_nanolab

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Ideally you should DFT. In case you can't run DFT anyways maybe you try in Huckel, the Cerda carbon basis set and the default for others.

Offline MaryamNazirfakhr

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Dears

I have attached 3 pictures ( structure and Huckel basis set ) here, could you please take a look at them and tell me if i'm doing right or not?!

Thanks

Offline Jess Wellendorff

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Technically, your setup looks right. However, as Anders Blom noted, The Huckel basis set is not guaranteed to work well for this system.