[DFTB-Plus-User] suitable Slater-Koster parameter set

sf kshp sfkshp at gmail.com
Tue Jul 31 00:12:49 CEST 2018


Dear users,

I want to calculate the electronic properties of DNA nucleotids on hybrid
hBN/graphene nanoribbon.

I wonder which Slater-Koster file is suitable for this structure, where
boron parameters (B-N, B-C) avalable only in matsci parameter sets but mio
parameter sets is more suitable for bio molecules as indicated in
WWW.DFTB.ORG .

I really appreciate your help in advance.

Best regards,
S. F. K. S. Panahi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180731/c0b7eec0/attachment.htm>


More information about the DFTB-Plus-User mailing list