QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nguyenkhanh on September 18, 2017, 19:28

Title: How to create penta-graphene structure by using crystal builder tool in ATK
Post by: nguyenkhanh on September 18, 2017, 19:28

Dear ATK officer,

I am Khanh, a user of ATK. Recently, I have a trouble to create a penta-graphene structure with the crystal builder tool since the crystal builder tool doesn't have a penta-space group. 

Could you please show a tutorial how to create a penta-graphene?

Thank you so much for reading!

Best wishes,
Khanh

Title: Re: How to create penta-graphene structure by using crystal builder tool in ATK
Post by: Jess Wellendorff on September 19, 2017, 09:29

Dear Khanh,
please find attached files. I first built the T12 crystal using the VNL Crystal Builder and data from the Supporting Information of http://www.pnas.org/content/112/8/2372.full.pdf, then I built the 2D sheet by removing a few of the top and bottom C atoms.