QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: narin on October 28, 2019, 07:33

Title: Building a buckled arsenene monolayer structure
Post by: narin on October 28, 2019, 07:33

Dear Sir/Madam

I'm trying to build the buckled arsenene structure as attached. The atom-atom distance is 2.50A while the interlayer distance is 1.35A. I tried to build it using the crystal builder tutorial but no success. Is there another way to build it?

Thanks in advance...
Narin

Title: Re: Building a buckled arsenene monolayer structure
Post by: Petr Khomyakov on October 28, 2019, 20:01

It looks like you may try using a graphene structure from the database, then replace Carbon with As atoms, and increase the in-plane lattice parameter to that of arsenene. Afterwards, Select every second atom in the unit cell and shift them in the out-of-plane direction by the separation distance of 1.35 Ang using Move Tool in the Builder.