QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wisam on July 22, 2023, 17:02

Title: Add ions of elements
Post by: wisam on July 22, 2023, 17:02

Hi all,
How can I add iron ions (I) and (II) to a crystal structure?
In Builder ATK, the periodic table does not contain ions of elements.

Title: Re: Add ions of elements
Post by: Anders Blom on August 4, 2023, 19:39

Whether an atom is an "ion" or not in a compound is not something you decide beforehand. Actually real ions only exist in isolation and can be handled in DFT by changing the charge. If the atom is bound to other atoms, there is a charge redistribution that may deprive or enrich the atomic site with electronic charge, and this is what is considered the "charge state". You can simulate a crystal cell that has a certain amount of excess (positive or negative) charge in total, but where this charge is localized should generally be determined by the simulation itself.