QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Rajib on January 12, 2011, 01:31

Title: Modelling GraphAne
Post by: Rajib on January 12, 2011, 01:31
Dear All,

I would like to know about the possibility of modelling of graphAne (fully or partly passivated hydrogen) using custom builder in ATK 2010.8.
 
Advance thanks in any feedback.

Rajib
Title: Re: Modelling GraphAne
Post by: zh on January 12, 2011, 16:55
Once the pure graphene is created using the "Custom builder", one can easily add the passivated hydrogen atoms on the top of selective carbon atoms in a manual manner, and then optimize the atomic coordinates.