[DFTB-Plus-User] As-O and As-C Slater-Koster files

Ganapati Natarajan ganapati at iccwindia.org
Mon Jan 27 11:57:22 CET 2020


Dear All,

I am trying to simulate the interaction of an arsenite (AsO(OH)2)-  ion
with graphene/graphene oxide. Hence, I need parameters for As-O and
possible As-C and As-H.

The available SK sets on dftb.org, only have As-S-H  and Ga-As-S-H
interactions, which would contain As-H.

There is study using DFTB for the arsenite ion in imogolite(DOI:
10.1039/c3cp44250k), but following the references therein for the does not
lead to any As-O parameters.

Please advise on how to obtain or on the method to generate As-O and As-C
parameters.

Also is there any way to parametrize the SK sets so that both the As(III)
and As(V) oxidation states could be simulated with the same parameters, as
I am trying to simulate an oxidation reaction of arsenite to arsenate
(AsO4)2- on the GO surface.
Regards,
Gana

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