QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pun_tri on March 18, 2015, 11:31

Title: Pentacene
Post by: pun_tri on March 18, 2015, 11:31

Hi.
Can someone please tell me how to form the pentacene crystal as it is done in the metal-organic interface tutorial(http://quantumwise.com/documents/tutorials/latest/Au_Pentacene/index.html/chap.au111pc.1layer.html (http://quantumwise.com/documents/tutorials/latest/Au_Pentacene/index.html/chap.au111pc.1layer.html)).
I am unable to reorient the crystal after downloading it from Crystallography Open Database to fit two molecules of pentacene in a single cell. Please help!
Thanks.

Title: Re: Pentacene
Post by: Umberto Martinez on March 19, 2015, 00:14

It is indeed a bit tricky but you should be able to do it by following the steps reported in the tutorial.
see if the figures attached showing the whole process help you.