QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on January 18, 2018, 15:01

Title: Halide perovskite modelling
Post by: Inaoton on January 18, 2018, 15:01

                       How can I build CH3NH3PbI3?  Here it contains CH3NH3 which is organic and this group as a whole  occupy a specific atomic position.
               1. Do we have to use the molecular builder for the construction of CH3NH3?
               2.Can this be constructed only with the crystal builder  without using molecular builder?   

Title: Re: Halide perovskite modelling
Post by: Petr Khomyakov on January 23, 2018, 11:54

You may also try first searching this structure in the literature or in some online database, and then import it to the Builder from there.   For example, do a search in the Crystallography Open Database as described at https://docs.quantumwise.com/tutorials/builder_manual/builder_import/builder_import.html if you have the ATK-2016 version.

In the newer versions, this Database is available directly in Virtual NanoLab, see a button below the Viewer button, and the structure will be imported to the LabFloor, so that you will have to drag and drop the corresponding object from the LabFloor to the Stash in the Builder for further modifications, if needed.